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

• ChemBase编号: 863830
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C22H29N3O3/c1-24(2)17-22(27)13-6-15-25(16-14-22)21(26)23-18-9-11-20(12-10-18)28-19-7-4-3-5-8-19/h3-5,7-12,27H,6,13-17H2,1-2H3,(H,23,26)
• InChIKey: RKADPVKMMWWGBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.765652
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.67269236
• LogD (pH = 7.4): 0.8360632
• Log P: 2.6028855
• 摩尔折射率: 111.9095 cm^3
• 极化性: 42.818554 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.97
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5