N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

• ChemBase编号: 489764
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CC1C(=O)Nc2c1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)NC(=O)C2CC(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H20N4O3/c1-25-11-5-6-12-13(18(24)20-14(12)8-11)9-17(23)21-16-10-19-15-4-2-3-7-22(15)16/h5-6,8,10,13H,2-4,7,9H2,1H3,(H,20,24)(H,21,23)
• InChIKey: HSLZQJPUJSIHQM-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}-2-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(6-methoxy-2-oxo-1,3-dihydroindol-3-yl)acetamide
• 别名: 2-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.163475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32397914
• LogD (pH = 7.4): 0.9744976
• Log P: 1.0051274
• 摩尔折射率: 94.2081 cm^3
• 极化性: 34.801155 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.9
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4