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

• ChemBase编号: 568399
• 分子式: C21H17N3O2
• 平均质量: 343.37858
• 单一同位素质量: 343.1320768
• SMILES: c1(c(CNC(=O)c2c(C#N)cccc2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C21H17N3O2/c1-15-7-2-5-11-19(15)26-21-17(9-6-12-23-21)14-24-20(25)18-10-4-3-8-16(18)13-22/h2-12H,14H2,1H3,(H,24,25)
• InChIKey: DXURAJMIGWICJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.512507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.01856
• LogD (pH = 7.4): 4.018624
• Log P: 4.0186253
• 摩尔折射率: 99.8059 cm^3
• 极化性: 37.622086 Å^3
• 极化表面积: 75.01 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.34
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5