3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-[(3-methylpyridin-4-yl)methyl]propanamide

• ChemBase编号: 789027
• 分子式: C22H21ClN2O2
• 平均质量: 380.86734
• 单一同位素质量: 380.1291556
• SMILES: C(c1c(Cl)cccc1)(c1cc(O)ccc1)CC(=O)NCc1c(cncc1)C
• Canonical SMILES: O=C(CC(c1ccccc1Cl)c1cccc(c1)O)NCc1ccncc1C
• InChI: InChI=1S/C22H21ClN2O2/c1-15-13-24-10-9-17(15)14-25-22(27)12-20(16-5-4-6-18(26)11-16)19-7-2-3-8-21(19)23/h2-11,13,20,26H,12,14H2,1H3,(H,25,27)
• InChIKey: VGJSQAVBFOFVPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-[(3-methylpyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-[(3-methylpyridin-4-yl)methyl]propanamide
• 别名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.438617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9380283
• LogD (pH = 7.4): 4.2045274
• Log P: 4.213821
• 摩尔折射率: 107.6117 cm^3
• 极化性: 41.417297 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: 3.48
• LOG S: -5.36
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6