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

• ChemBase编号: 449641
• 分子式: C23H23ClN2O2
• 平均质量: 394.89392
• 单一同位素质量: 394.14480567
• SMILES: C(CC(=O)N(Cc1c(cncc1)C)C)(c1c(Cl)cccc1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C(c1ccccc1Cl)CC(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C23H23ClN2O2/c1-16-14-25-11-10-18(16)15-26(2)23(28)13-21(17-6-5-7-19(27)12-17)20-8-3-4-9-22(20)24/h3-12,14,21,27H,13,15H2,1-2H3
• InChIKey: PVWHIJDEBYBHEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.161847
• LogD (pH = 7.4): 4.428208
• Log P: 4.4374967
• 摩尔折射率: 112.5084 cm^3
• 极化性: 43.25933 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 3.5
• LOG S: -5.34
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6