N-(3-benzylphenyl)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carboxamide

• ChemBase编号: 717192
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)Nc1cc(Cc2ccccc2)ccc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)Nc1cccc(c1)Cc1ccccc1)C
• InChI: InChI=1S/C23H31N3O2/c1-25(2)18-23(28)12-7-14-26(15-13-23)22(27)24-21-11-6-10-20(17-21)16-19-8-4-3-5-9-19/h3-6,8-11,17,28H,7,12-16,18H2,1-2H3,(H,24,27)
• InChIKey: FVENOWMHOQSUKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-benzylphenyl)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carboxamide
• IUPAC传统名: N-(3-benzylphenyl)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carboxamide
• 别名: N-(3-benzylphenyl)-4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.351274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.08118535
• LogD (pH = 7.4): 1.4275701
• Log P: 3.1943922
• 摩尔折射率: 115.4059 cm^3
• 极化性: 43.85883 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.27
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5