N-[(4-hydroxyazepan-4-yl)methyl]-2-phenylbenzamide

• ChemBase编号: 707558
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(c1c(c2ccccc2)cccc1)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(c1ccccc1c1ccccc1)NCC1(O)CCNCCC1
• InChI: InChI=1S/C20H24N2O2/c23-19(22-15-20(24)11-6-13-21-14-12-20)18-10-5-4-9-17(18)16-7-2-1-3-8-16/h1-5,7-10,21,24H,6,11-15H2,(H,22,23)
• InChIKey: JBXAIPXLBOBJCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-2-phenylbenzamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-2-phenylbenzamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-2-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.32491
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1173693
• LogD (pH = 7.4): -0.26840517
• Log P: 2.089575
• 摩尔折射率: 96.1522 cm^3
• 极化性: 38.454105 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 3
• Log P: 1.96
• LOG S: -3.24
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4