1-(4-chlorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]cyclobutane-1-carboxamide

• ChemBase编号: 783129
• 分子式: C18H25ClN2O2
• 平均质量: 336.8563
• 单一同位素质量: 336.16045573
• SMILES: C1(C(=O)NCC2(CCNCCC2)O)(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C18H25ClN2O2/c19-15-5-3-14(4-6-15)18(8-1-9-18)16(22)21-13-17(23)7-2-11-20-12-10-17/h3-6,20,23H,1-2,7-13H2,(H,21,22)
• InChIKey: JBVMDZFPHBBJTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-[(4-hydroxy-4-azepanyl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.24954
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1005412
• LogD (pH = 7.4): -0.25157684
• Log P: 2.106403
• 摩尔折射率: 91.7465 cm^3
• 极化性: 36.18732 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 1.74
• LOG S: -3.14
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4