N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 825330
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCc1nc(no1)c1cnccc1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H18N6O2/c24-15(20-14-11-19-13-5-1-2-9-23(13)14)6-7-16-21-17(22-25-16)12-4-3-8-18-10-12/h3-4,8,10-11H,1-2,5-7,9H2,(H,20,24)
• InChIKey: MLCKVRGMVFOZLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.821149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55112517
• LogD (pH = 7.4): 1.241173
• Log P: 1.2725345
• 摩尔折射率: 102.5814 cm^3
• 极化性: 34.46907 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.01
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5