2-(2-chlorophenyl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 577102
• 分子式: C20H18ClN5O2
• 平均质量: 395.84222
• 单一同位素质量: 395.11490252
• SMILES: c1(n(c2c(n1)cc(C(=O)NCc1onc(c1)CC)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C20H18ClN5O2/c1-3-13-9-14(28-25-13)11-23-20(27)12-8-17-19(22-10-12)26(2)18(24-17)15-6-4-5-7-16(15)21/h4-10H,3,11H2,1-2H3,(H,23,27)
• InChIKey: OJJDQMHNODCQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-methylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-N-[(3-ethylisoxazol-5-yl)methyl]-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 3.1769657
• LogD (pH = 7.4): 3.1770258
• Log P: 3.1770267
• 摩尔折射率: 116.6929 cm^3
• 极化性: 40.86618 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
• Acid pKa: 14.073137
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.69
• LOG S: -4.94
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1