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

• ChemBase编号: 853813
• 分子式: C18H14ClN5O2
• 平均质量: 367.78906
• 单一同位素质量: 367.08360239
• SMILES: c1(n(c2c(n1)cc(C(=O)NCc1oncc1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCc1ccno1
• InChI: InChI=1S/C18H14ClN5O2/c1-24-16(13-4-2-3-5-14(13)19)23-15-8-11(9-20-17(15)24)18(25)21-10-12-6-7-22-26-12/h2-9H,10H2,1H3,(H,21,25)
• InChIKey: IIMDUMHICPUZJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.066323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3450625
• LogD (pH = 7.4): 2.3451197
• Log P: 2.3451207
• 摩尔折射率: 107.4745 cm^3
• 极化性: 37.271698 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 1.7
• LOG S: -3.85
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4