2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 752850
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: n1c(onc1CNC(=O)CC1C(=O)Nc2c1c(cc(c2)C)C)c1occc1
• Canonical SMILES: O=C(CC1C(=O)Nc2c1c(C)cc(c2)C)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C19H18N4O4/c1-10-6-11(2)17-12(18(25)21-13(17)7-10)8-16(24)20-9-15-22-19(27-23-15)14-4-3-5-26-14/h3-7,12H,8-9H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: UQYARGWYKLLIPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4,6-dimethyl-2-oxo-1,3-dihydroindol-3-yl)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• 别名: 2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.488563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3909912
• LogD (pH = 7.4): 2.3909879
• Log P: 2.3909912
• 摩尔折射率: 109.459 cm^3
• 极化性: 36.661434 Å^3
• 极化表面积: 110.26 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: 2
• Log P: 1.66
• LOG S: -3.29
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 5