5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-carboxamide

• ChemBase编号: 154577
• 分子式: C19H16ClNO4
• 平均质量: 357.78764
• 单一同位素质量: 357.07678568
• SMILES: COc1cc(cc(c1)OC)NC(=O)c1ccc(o1)c1ccc(cc1)Cl
• Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)c1ccc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H16ClNO4/c1-23-15-9-14(10-16(11-15)24-2)21-19(22)18-8-7-17(25-18)12-3-5-13(20)6-4-12/h3-11H,1-2H3,(H,21,22)
• InChIKey: VHKBTPQDHDSBSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-carboxamide
• IUPAC传统名: 5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-carboxamide
• 别名: 1-(2,4-Dichlorophenyl)-5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carboxylic Acid-13C,d7; 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxylic Acid-13C,d7; 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic Acid-13C,d7; 5-4(-Chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-carboxamide; A-803467; A-803467

登记号

• CAS号: 944261-79-4
• MDL号: MFCD10574689
• PubChem SID: 162248715
• PubChem CID: 16038374

理论计算性质

• Acid pKa: 11.225808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9813051
• LogD (pH = 7.4): 3.9812443
• Log P: 3.9813058
• 摩尔折射率: 96.7273 cm^3
• 极化性: 37.66245 Å^3
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL
• 外观: white to tan powder

安全信息

• 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
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 保存温度: room temp

药理学性质

• 作用靶点: Sodium Channel

产品相关信息

• 纯度: ≥98% (HPLC)
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C19H16NO4Cl

详细说明

Sigma Aldrich - A3109

Biochem/physiol Actions
A-803467 is a selective Nav1.8 sodium channel blocker and analgesic. A-803467 blocks Nav1.8 with an IC50 of 8 nM and is over 100-fold more selective vs. human Nav1.2, 1.3, 1.5 and 1.7.

Toronto Research Chemicals - C377832

Labelled 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic Acid is used in the preparation of biarylpyrazole based derivatives as cannabinoid CB1 receptor antagonists. It is labelled metabolite M9 of Rimonabant (R517802), an antiobes

参考文献

• Kang, S.Y. et al.: Bioorg. Med. Chem. Lett., 18, 2385 (2008)
• Fulp, A. et al.: Bioorg. Med. Chem. Lett., 21, 5711 (2008)
• Bergstrom, M.A. et al., Drug Metabolism and Disposition 39, 1823 (2011).