3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 318733
• 分子式: C21H19ClN2O2
• 平均质量: 366.84076
• 单一同位素质量: 366.11350554
• SMILES: C(c1c(Cl)cccc1)(c1cc(O)ccc1)CC(=O)NCc1ccncc1
• Canonical SMILES: O=C(CC(c1ccccc1Cl)c1cccc(c1)O)NCc1ccncc1
• InChI: InChI=1S/C21H19ClN2O2/c22-20-7-2-1-6-18(20)19(16-4-3-5-17(25)12-16)13-21(26)24-14-15-8-10-23-11-9-15/h1-12,19,25H,13-14H2,(H,24,26)
• InChIKey: KEFPSTUYQOMXHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-(4-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.438578
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5906625
• LogD (pH = 7.4): 3.6948457
• Log P: 3.7003994
• 摩尔折射率: 102.5705 cm^3
• 极化性: 39.652138 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: -5.12
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6