2-[4-(acetamidomethyl)-4-hydroxyazepan-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 769831
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(CC(=O)NCc2c(OC)cccc2)CCC(CNC(=O)C)(O)CCC1
• Canonical SMILES: COc1ccccc1CNC(=O)CN1CCCC(CC1)(O)CNC(=O)C
• InChI: InChI=1S/C19H29N3O4/c1-15(23)21-14-19(25)8-5-10-22(11-9-19)13-18(24)20-12-16-6-3-4-7-17(16)26-2/h3-4,6-7,25H,5,8-14H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: OSYAOAQNPBNTLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(acetamidomethyl)-4-hydroxyazepan-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[4-(acetamidomethyl)-4-hydroxyazepan-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-{4-[(acetylamino)methyl]-4-hydroxy-1-azepanyl}-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.27952
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5439308
• LogD (pH = 7.4): -0.9128288
• Log P: -0.5672582
• 摩尔折射率: 99.5195 cm^3
• 极化性: 38.79339 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.39
• LOG S: -2.83
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7