2-(5,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 600261
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: N1C(=O)C(c2c1c(cc(c2)C)C)CC(=O)NCc1nnc(o1)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1cc(C)cc2C)NCc1nnc(o1)C
• InChI: InChI=1S/C16H18N4O3/c1-8-4-9(2)15-11(5-8)12(16(22)18-15)6-13(21)17-7-14-20-19-10(3)23-14/h4-5,12H,6-7H2,1-3H3,(H,17,21)(H,18,22)
• InChIKey: MMFQFMBOLORKKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-(5,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.41822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08508352
• LogD (pH = 7.4): 0.08507982
• Log P: 0.08508362
• 摩尔折射率: 86.533 cm^3
• 极化性: 31.269356 Å^3
• 极化表面积: 97.12 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: 2
• Log P: -0.61
• LOG S: -3.8
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 4