5-(2,4-difluorophenoxymethyl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 469198
• 分子式: C20H16F2N4O3
• 平均质量: 398.3628464
• 单一同位素质量: 398.11904683
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C20H16F2N4O3/c1-25(11-14-10-23-19-4-2-3-7-26(14)19)20(27)17-9-15(29-24-17)12-28-18-6-5-13(21)8-16(18)22/h2-10H,11-12H2,1H3
• InChIKey: IGLOGIFAPFALOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5858952
• LogD (pH = 7.4): 2.1990254
• Log P: 2.2246187
• 摩尔折射率: 101.7544 cm^3
• 极化性: 36.98651 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: 2.32
• LOG S: -4.28
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6