2-(2,3-dihydro-1H-indol-1-yl)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxoacetamide

• ChemBase编号: 831159
• 分子式: C17H14N4O4
• 平均质量: 338.31746
• 单一同位素质量: 338.10150495
• SMILES: N1(C(=O)C(=O)NCc2nc(on2)c2occc2)c2c(CC1)cccc2
• Canonical SMILES: O=C(C(=O)N1CCc2c1cccc2)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H14N4O4/c22-15(17(23)21-8-7-11-4-1-2-5-12(11)21)18-10-14-19-16(25-20-14)13-6-3-9-24-13/h1-6,9H,7-8,10H2,(H,18,22)
• InChIKey: BTLRICHBYCJMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-indol-1-yl)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxoacetamide
• IUPAC传统名: 2-(2,3-dihydroindol-1-yl)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxoacetamide
• 别名: 2-(2,3-dihydro-1H-indol-1-yl)-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.106314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6128328
• LogD (pH = 7.4): 1.6127558
• Log P: 1.6128337
• 摩尔折射率: 98.0922 cm^3
• 极化性: 33.14735 Å^3
• 极化表面积: 101.47 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: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.62
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 4