N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 411868
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1(c2c(CNC(=O)c3c(onc3CC)C)cccn2)cnc2c1cccc2
• Canonical SMILES: CCc1noc(c1C(=O)NCc1cccnc1n1cnc2c1cccc2)C
• InChI: InChI=1S/C20H19N5O2/c1-3-15-18(13(2)27-24-15)20(26)22-11-14-7-6-10-21-19(14)25-12-23-16-8-4-5-9-17(16)25/h4-10,12H,3,11H2,1-2H3,(H,22,26)
• InChIKey: YEIRMKUCYLDQDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-3-ethyl-5-methylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.224941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5680587
• LogD (pH = 7.4): 2.710497
• Log P: 2.7127259
• 摩尔折射率: 112.5165 cm^3
• 极化性: 38.96797 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.88
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5