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

• ChemBase编号: 765018
• 分子式: C19H16ClN5O2
• 平均质量: 381.81564
• 单一同位素质量: 381.09925246
• SMILES: c1(n(c2c(n1)cc(C(=O)N(Cc1oncc1)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)N(Cc1ccno1)C
• InChI: InChI=1S/C19H16ClN5O2/c1-24(11-13-7-8-22-27-13)19(26)12-9-16-18(21-10-12)25(2)17(23-16)14-5-3-4-6-15(14)20/h3-10H,11H2,1-2H3
• InChIKey: IKBWMGPEEDVMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N,3-dimethyl-N-(1,2-oxazol-5-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-N,3-dimethyl-N-(1,2-oxazol-5-ylmethyl)imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-N-(isoxazol-5-ylmethyl)-N,3-dimethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5687387
• LogD (pH = 7.4): 2.568796
• Log P: 2.5687966
• 摩尔折射率: 112.3712 cm^3
• 极化性: 39.107742 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.54
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4