2-[(2-hydroxyethyl)({[methyl(2-methyl-1-phenylpropan-2-yl)carbamoyl]methyl})amino]-N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide

• ChemBase编号: 104462
• 分子式: C28H41N3O3
• 平均质量: 467.64344
• 单一同位素质量: 467.31479219
• SMILES: CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
• Canonical SMILES: OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C
• InChI: InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3
• InChIKey: FTLDJPRFCGDUFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-hydroxyethyl)({[methyl(2-methyl-1-phenylpropan-2-yl)carbamoyl]methyl})amino]-N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide; N-(2-benzylpropan-2-yl)-2-[(2-hydroxyethyl)({[methyl(2-methyl-1-phenylpropan-2-yl)carbamoyl]methyl})amino]-N-methylacetamide
• IUPAC传统名: mucaine; N-(2-benzylpropan-2-yl)-2-[(2-hydroxyethyl)({[methyl(2-methyl-1-phenylpropan-2-yl)carbamoyl]methyl})amino]-N-methylacetamide
• 别名: 2-羟乙基亚氨基双(N-[α,α-二甲基苯乙基]-N-甲基乙酰胺); 阿塞赛因; 奥昔卡因; Oxethazaine; 2,2'-[(2-Hydroxyethyl)imino]bis[N-(α,α-dimethylphenethyl)-N-methylacetamide]; 2-Di(N-methyl-N-phenyl-tert-butyl-carbamoylmethyl)aminoethanol; Betalgil; FH 099; Mucoxin; Oxaine; Storocain; Storocaine; Topicain; Wy 806; 2-Hydroxyethyliminobis[N-(α,α-dimethylphenethyl)-N-methyl-acetamide]; Oxetacaine; OXETHAZAINE; Oxethacaine

登记号

• CAS号: 126-27-2
• EC号: 204-780-5
• MDL号: MFCD00079202
• PubChem SID: 24898016; 162091753
• PubChem CID: 4621

理论计算性质

• Acid pKa: 15.591475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6969376
• LogD (pH = 7.4): 3.1472213
• Log P: 3.1574252
• 摩尔折射率: 138.53 cm^3
• 极化性: 53.959484 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 100-101°C

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• RTECS编号: AC3325000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 作用靶点: Others

产品相关信息

• 级别: analytical standard, for drug analysis
• 成盐信息: Free Base

详细说明

MP Biomedicals - 02156016

(2-Hydroxyethyliminobis[N-(α,α-dimethylphenethyl)-N-methyl-
acetamide]; Oxetacaine)

Sigma Aldrich - O5380

Application
已与抗酸剂结合使用治疗溃疡痛
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. O5380.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - O846600

A potent local anesthetic that is active even in acidic conditions. It is used (usually in combination with an antacid) for the relief of pain associated with peptic ulcer disease or esophagitis.

参考文献

• Detrain, M. et al.: Acta. Gastro-Enterol. Belg., 28, 360 (1965)
• Barbezat, G.O. et al.: Scand. J. Gastroenterol., 13, 321 (1965)
• Masuda, Y. et al.: Biochem. Pharmacol., 64, 677 (1965)