N-[3-(3-chlorophenyl)phenyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide

• ChemBase编号: 739821
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)Nc1cc(c2cc(Cl)ccc2)ccc1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H23ClN2O3/c21-17-6-1-4-15(12-17)16-5-2-7-18(13-16)22-19(25)23-10-3-8-20(26,14-24)9-11-23/h1-2,4-7,12-13,24,26H,3,8-11,14H2,(H,22,25)
• InChIKey: SUOVSMALKKBQTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-chlorophenyl)phenyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
• IUPAC传统名: N-[3-(3-chlorophenyl)phenyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
• 别名: N-(3'-chlorobiphenyl-3-yl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.172792
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6451218
• LogD (pH = 7.4): 2.645121
• Log P: 2.6451218
• 摩尔折射率: 103.8829 cm^3
• 极化性: 40.70547 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.27
• LOG S: -3.87
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3