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

• ChemBase编号: 459673
• 分子式: C17H26ClN3O3
• 平均质量: 355.85964
• 单一同位素质量: 355.16626939
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C17H26ClN3O3/c1-20(2)12-17(23)7-4-9-21(10-8-17)16(22)19-13-5-6-15(24-3)14(18)11-13/h5-6,11,23H,4,7-10,12H2,1-3H3,(H,19,22)
• InChIKey: SXTZQTBEXBRVIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.611548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.726606
• LogD (pH = 7.4): -0.21785054
• Log P: 1.5489717
• 摩尔折射率: 96.9367 cm^3
• 极化性: 36.92929 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: 1.51
• LOG S: -3.08
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4