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

• ChemBase编号: 637351
• 分子式: C23H23ClN2O2
• 平均质量: 394.89392
• 单一同位素质量: 394.14480567
• SMILES: C(=O)(CC(c1cc(Cl)ccc1)c1cc(O)ccc1)N(Cc1c(cncc1)C)C
• Canonical SMILES: Oc1cccc(c1)C(c1cccc(c1)Cl)CC(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C23H23ClN2O2/c1-16-14-25-10-9-19(16)15-26(2)23(28)13-22(17-5-3-7-20(24)11-17)18-6-4-8-21(27)12-18/h3-12,14,22,27H,13,15H2,1-2H3
• InChIKey: ONMHYZXHABKDOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.161847
• LogD (pH = 7.4): 4.428209
• Log P: 4.4374967
• 摩尔折射率: 112.5084 cm^3
• 极化性: 43.256077 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: -5.78
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6