3-(3-chlorophenyl)-3-phenyl-N-[2-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 711994
• 分子式: C22H21ClN2O
• 平均质量: 364.86794
• 单一同位素质量: 364.13424098
• SMILES: C(c1cc(Cl)ccc1)(CC(=O)NCCc1cnccc1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)NCCc1cccnc1
• InChI: InChI=1S/C22H21ClN2O/c23-20-10-4-9-19(14-20)21(18-7-2-1-3-8-18)15-22(26)25-13-11-17-6-5-12-24-16-17/h1-10,12,14,16,21H,11,13,15H2,(H,25,26)
• InChIKey: JBRZHMKPQWINRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-3-phenyl-N-[2-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(3-chlorophenyl)-3-phenyl-N-[2-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-(3-chlorophenyl)-3-phenyl-N-(2-pyridin-3-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.98399
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.201734
• LogD (pH = 7.4): 4.2913203
• Log P: 4.292626
• 摩尔折射率: 105.3446 cm^3
• 极化性: 40.898373 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.89
• LOG S: -3.88
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 7