N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

• ChemBase编号: 759656
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)NC(c1nc(no1)CC)C
• Canonical SMILES: CCc1noc(n1)C(NC(=O)c1c(C)[nH]c2c1C(=O)CCC2)C
• InChI: InChI=1S/C16H20N4O3/c1-4-12-19-16(23-20-12)9(3)18-15(22)13-8(2)17-10-6-5-7-11(21)14(10)13/h9,17H,4-7H2,1-3H3,(H,18,22)
• InChIKey: CTRCPYWUCCNXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC传统名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
• 别名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.930487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4444555
• LogD (pH = 7.4): 1.444347
• Log P: 1.4444569
• 摩尔折射率: 86.5427 cm^3
• 极化性: 31.398487 Å^3
• 极化表面积: 100.88 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: 0.27
• LOG S: -3.05
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 4