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

• ChemBase编号: 417826
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: C1(=O)Nc2c(C1CC(=O)NCCOc1nonc1C)c(cc(c2)C)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1c(C)cc(c2)C)NCCOc1nonc1C
• InChI: InChI=1S/C17H20N4O4/c1-9-6-10(2)15-12(16(23)19-13(15)7-9)8-14(22)18-4-5-24-17-11(3)20-25-21-17/h6-7,12H,4-5,8H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: QGJVSSHEXDBXCS-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-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}acetamide
• IUPAC传统名: 2-(4,6-dimethyl-2-oxo-1,3-dihydroindol-3-yl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}acetamide
• 别名: 2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.852148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1416621
• LogD (pH = 7.4): 1.1416607
• Log P: 1.1416622
• 摩尔折射率: 93.0549 cm^3
• 极化性: 33.8263 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.85
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 6