N-(3-chloro-4-methylphenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide

• ChemBase编号: 475267
• 分子式: C15H21ClN2O3
• 平均质量: 312.79184
• 单一同位素质量: 312.12407022
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C15H21ClN2O3/c1-11-3-4-12(9-13(11)16)17-14(20)18-7-2-5-15(21,10-19)6-8-18/h3-4,9,19,21H,2,5-8,10H2,1H3,(H,17,20)
• InChIKey: LKNXUQFTLOYYOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methylphenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methylphenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
• 别名: N-(3-chloro-4-methylphenyl)-4-hydroxy-4-(hydroxymethyl)-1-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.324062
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5113178
• LogD (pH = 7.4): 1.5113173
• Log P: 1.5113178
• 摩尔折射率: 83.7879 cm^3
• 极化性: 31.584229 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.44
• LOG S: -2.71
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2