benzyl N-{2-[4-(benzyloxy)-3-hydroxyphenyl]ethyl}carbamate

• ChemBase编号: 161757
• 分子式: C23H23NO4
• 平均质量: 377.43302
• 单一同位素质量: 377.16270822
• SMILES: c1(c(ccc(c1)CCNC(=O)OCc1ccccc1)OCc1ccccc1)O
• Canonical SMILES: O=C(OCc1ccccc1)NCCc1ccc(c(c1)O)OCc1ccccc1
• InChI: InChI=1S/C23H23NO4/c25-21-15-18(11-12-22(21)27-16-19-7-3-1-4-8-19)13-14-24-23(26)28-17-20-9-5-2-6-10-20/h1-12,15,25H,13-14,16-17H2,(H,24,26)
• InChIKey: GSEDVGWVNCVJCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-{2-[4-(benzyloxy)-3-hydroxyphenyl]ethyl}carbamate
• IUPAC传统名: benzyl N-{2-[4-(benzyloxy)-3-hydroxyphenyl]ethyl}carbamate
• 别名: 5-(2-(N-Benzyloxycarbonyl)aminoethyl)-2-(O-benzyl)hydroxyphenyl; N-Carbobenzyloxy-4-benzyldopamine; [2-[3-Hydroxy-4-(phenylmethoxy)phenyl]ethyl]carbamic Acid Phenylmethyl Ester; N-Benzyloxycarbonyl-4-O-benzyl Dopamine

登记号

• CAS号: 87745-55-9
• PubChem SID: 162255892
• PubChem CID: 15259651

理论计算性质

• Acid pKa: 9.866702
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.813504
• LogD (pH = 7.4): 4.8120522
• Log P: 4.813523
• 摩尔折射率: 108.0231 cm^3
• 极化性: 41.89695 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetae
• 外观: White Solid
• 熔点: 126-128°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B286145

Protected Dopamine derivative.