3-(2-chlorophenyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 509113
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c1(c(noc1C)c1c(Cl)cccc1)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1Cl)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H17ClN4O2/c1-11-16(17(22-25-11)12-6-2-3-7-13(12)19)18(24)21-15-10-20-14-8-4-5-9-23(14)15/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,21,24)
• InChIKey: AODFQIDTWKABHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-(2-chlorophenyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-methyl-1,2-oxazole-4-carboxamide
• 别名: 3-(2-chlorophenyl)-5-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.065427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5926325
• LogD (pH = 7.4): 3.2259161
• Log P: 3.255491
• 摩尔折射率: 96.794 cm^3
• 极化性: 36.834076 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.43
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3