4-[(dimethylamino)methyl]-4-hydroxy-N-(4-phenylphenyl)azepane-1-carboxamide

• ChemBase编号: 515085
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)Nc1ccc(c2ccccc2)cc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)Nc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C22H29N3O2/c1-24(2)17-22(27)13-6-15-25(16-14-22)21(26)23-20-11-9-19(10-12-20)18-7-4-3-5-8-18/h3-5,7-12,27H,6,13-17H2,1-2H3,(H,23,26)
• InChIKey: AZMNIKFXSWTWEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-4-hydroxy-N-(4-phenylphenyl)azepane-1-carboxamide
• IUPAC传统名: 4-[(dimethylamino)methyl]-4-hydroxy-N-(4-phenylphenyl)azepane-1-carboxamide
• 别名: N-4-biphenylyl-4-[(dimethylamino)methyl]-4-hydroxy-1-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.345131
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.52575403
• LogD (pH = 7.4): 0.9830015
• Log P: 2.7498236
• 摩尔折射率: 110.8049 cm^3
• 极化性: 43.470505 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 2.75
• LOG S: -4.23
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4