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

• ChemBase编号: 620415
• 分子式: C22H21ClN2O2
• 平均质量: 380.86734
• 单一同位素质量: 380.1291556
• SMILES: C(=O)(CC(c1cc(Cl)ccc1)c1cc(O)ccc1)N(Cc1cnccc1)C
• Canonical SMILES: Oc1cccc(c1)C(c1cccc(c1)Cl)CC(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C22H21ClN2O2/c1-25(15-16-5-4-10-24-14-16)22(27)13-21(17-6-2-8-19(23)11-17)18-7-3-9-20(26)12-18/h2-12,14,21,26H,13,15H2,1H3
• InChIKey: OBXKRLWIXWXFTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.85174
• LogD (pH = 7.4): 3.9191344
• Log P: 3.9240754
• 摩尔折射率: 107.4672 cm^3
• 极化性: 41.49094 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: 3.05
• LOG S: -5.04
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6