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

• ChemBase编号: 321006
• 分子式: C22H21ClN2O2
• 平均质量: 380.86734
• 单一同位素质量: 380.1291556
• SMILES: C(CC(=O)N(Cc1ncccc1)C)(c1c(Cl)cccc1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C(c1ccccc1Cl)CC(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C22H21ClN2O2/c1-25(15-17-8-4-5-12-24-17)22(27)14-20(16-7-6-9-18(26)13-16)19-10-2-3-11-21(19)23/h2-13,20,26H,14-15H2,1H3
• InChIKey: UJAQFIPGMATDAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.987798
• LogD (pH = 7.4): 4.001387
• Log P: 4.0055475
• 摩尔折射率: 106.945 cm^3
• 极化性: 41.495045 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: -5.56
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6