3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 430995
• 分子式: C21H19ClN2O2
• 平均质量: 366.84076
• 单一同位素质量: 366.11350554
• SMILES: C(c1cc(O)ccc1)(c1cc(Cl)ccc1)CC(=O)NCc1ncccc1
• Canonical SMILES: O=C(CC(c1cccc(c1)Cl)c1cccc(c1)O)NCc1ccccn1
• InChI: InChI=1S/C21H19ClN2O2/c22-17-7-3-5-15(11-17)20(16-6-4-9-19(25)12-16)13-21(26)24-14-18-8-1-2-10-23-18/h1-12,20,25H,13-14H2,(H,24,26)
• InChIKey: LRZNVICYMNCKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: 3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-(2-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.438709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.763839
• LogD (pH = 7.4): 3.7777085
• Log P: 3.7818713
• 摩尔折射率: 102.0483 cm^3
• 极化性: 39.649998 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -5.68
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6