N-methyl-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

• ChemBase编号: 376776
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N(Cc1nc(no1)c1ccccc1)C)C
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C20H20N6O2/c1-25(13-17-23-19(24-28-17)14-7-4-3-5-8-14)18(27)11-10-16-22-15-9-6-12-21-20(15)26(16)2/h3-9,12H,10-11,13H2,1-2H3
• InChIKey: XWRUFBWGSDVJKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-{3-methylimidazo[4,5-b]pyridin-2-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• 别名: N-methyl-3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4056537
• LogD (pH = 7.4): 2.4059043
• Log P: 2.4059076
• 摩尔折射率: 114.5773 cm^3
• 极化性: 40.248398 Å^3
• 极化表面积: 89.94 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: 2.17
• LOG S: -3.8
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6