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

• ChemBase编号: 641506
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1c2c(C(C1=O)CC(=O)N(Cc1nc(no1)CC(C)C)C)c(ccc2C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)CC1C(=O)Nc2c1c(C)ccc2C)C)C
• InChI: InChI=1S/C20H26N4O3/c1-11(2)8-15-21-16(27-23-15)10-24(5)17(25)9-14-18-12(3)6-7-13(4)19(18)22-20(14)26/h6-7,11,14H,8-10H2,1-5H3,(H,22,26)
• InChIKey: JOHFUPSVMSWDSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.879279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1047823
• LogD (pH = 7.4): 3.104781
• Log P: 3.1047823
• 摩尔折射率: 105.0804 cm^3
• 极化性: 38.599094 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.68
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6