2-chloro-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 759516
• 分子式: C20H17ClN2O2
• 平均质量: 352.81418
• 单一同位素质量: 352.09785547
• SMILES: c1(c(CNC(=O)c2c(Cl)cccc2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C20H17ClN2O2/c1-14-7-2-5-11-18(14)25-20-15(8-6-12-22-20)13-23-19(24)16-9-3-4-10-17(16)21/h2-12H,13H2,1H3,(H,23,24)
• InChIKey: JEMJMWHTPJHESC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 2-chloro-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}benzamide
• 别名: 2-chloro-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.45898
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7665086
• LogD (pH = 7.4): 4.7665725
• Log P: 4.7665734
• 摩尔折射率: 98.8891 cm^3
• 极化性: 37.669388 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.97
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5