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

• ChemBase编号: 598463
• 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(Cc1ncccc1)C
• Canonical SMILES: Oc1cccc(c1)C(c1cccc(c1)Cl)CC(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C22H21ClN2O2/c1-25(15-19-9-2-3-11-24-19)22(27)14-21(16-6-4-8-18(23)12-16)17-7-5-10-20(26)13-17/h2-13,21,26H,14-15H2,1H3
• InChIKey: WDTOKHMICFGVOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.987798
• LogD (pH = 7.4): 4.0013885
• Log P: 4.0055475
• 摩尔折射率: 106.945 cm^3
• 极化性: 41.491795 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: -5.31
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6