2-(2-fluorophenoxymethyl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 647252
• 分子式: C20H17FN4O3
• 平均质量: 380.3723832
• 单一同位素质量: 380.12846864
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1cnc2n1cccc2)C)c1coc(n1)COc1ccccc1F
• InChI: InChI=1S/C20H17FN4O3/c1-24(11-14-10-22-18-8-4-5-9-25(14)18)20(26)16-12-28-19(23-16)13-27-17-7-3-2-6-15(17)21/h2-10,12H,11,13H2,1H3
• InChIKey: IWTYJVXAMSEEPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-fluorophenoxy)methyl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1737046
• LogD (pH = 7.4): 1.7868348
• Log P: 1.812428
• 摩尔折射率: 100.2549 cm^3
• 极化性: 37.22443 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.24
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6