4-hydroxy-4-(hydroxymethyl)-N-[2-(4-methoxyphenyl)phenyl]azepane-1-carboxamide

• ChemBase编号: 501183
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)Nc1c(c2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)N1CCCC(CC1)(O)CO
• InChI: InChI=1S/C21H26N2O4/c1-27-17-9-7-16(8-10-17)18-5-2-3-6-19(18)22-20(25)23-13-4-11-21(26,15-24)12-14-23/h2-3,5-10,24,26H,4,11-15H2,1H3,(H,22,25)
• InChIKey: RHZKRWPGDBAIPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-4-(hydroxymethyl)-N-[2-(4-methoxyphenyl)phenyl]azepane-1-carboxamide
• IUPAC传统名: 4-hydroxy-4-(hydroxymethyl)-N-[2-(4-methoxyphenyl)phenyl]azepane-1-carboxamide
• 别名: 4-hydroxy-4-(hydroxymethyl)-N-(4'-methoxybiphenyl-2-yl)azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.7595625
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8834058
• LogD (pH = 7.4): 1.883404
• Log P: 1.8834058
• 摩尔折射率: 105.5413 cm^3
• 极化性: 41.361534 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.52
• LOG S: -3.2
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4