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

• ChemBase编号: 444164
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C(Oc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)OCO2)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H19N3O4/c1-11(24-12-5-6-13-14(8-12)23-10-22-13)17(21)19-16-9-18-15-4-2-3-7-20(15)16/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,19,21)
• InChIKey: BEKZWVWAYORIRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.841791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2422856
• LogD (pH = 7.4): 1.8801963
• Log P: 1.9089909
• 摩尔折射率: 86.1857 cm^3
• 极化性: 33.134537 Å^3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.42
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 4