4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide

• ChemBase编号: 578658
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C17H27N3O3/c1-19(2)13-17(22)8-5-10-20(11-9-17)16(21)18-14-6-4-7-15(12-14)23-3/h4,6-7,12,22H,5,8-11,13H2,1-3H3,(H,18,21)
• InChIKey: VQLHDCXYZQJIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide
• IUPAC传统名: 4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide
• 别名: 4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)-1-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.987631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3306503
• LogD (pH = 7.4): -0.82189506
• Log P: 0.94492704
• 摩尔折射率: 92.1319 cm^3
• 极化性: 35.015427 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 1.1
• LOG S: -2.48
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4