2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 611524
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1nc(on1)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NCc1noc(n1)C
• InChI: InChI=1S/C22H24N4O3/c1-14-17(11-21(28)23-12-20-24-15(2)29-25-20)22-18(9-6-10-19(22)27)26(14)13-16-7-4-3-5-8-16/h3-5,7-8H,6,9-13H2,1-2H3,(H,23,28)
• InChIKey: YPKLSDILFCYMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.784744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3089068
• LogD (pH = 7.4): 2.3089054
• Log P: 2.3089068
• 摩尔折射率: 110.9826 cm^3
• 极化性: 41.06097 Å^3
• 极化表面积: 90.02 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: 1.69
• LOG S: -3.5
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 6