1-methyl-N-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-indole-2-carboxamide

• ChemBase编号: 347369
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NC(c1nc(no1)C(C)C)C
• Canonical SMILES: CC(c1onc(n1)C(C)C)NC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C17H20N4O2/c1-10(2)15-19-17(23-20-15)11(3)18-16(22)14-9-12-7-5-6-8-13(12)21(14)4/h5-11H,1-4H3,(H,18,22)
• InChIKey: WHEHTCKSMYWNCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-methylindole-2-carboxamide
• 别名: N-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-methyl-1H-indole-2-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.96
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.151663
• LogD (pH = 7.4): 3.151663
• Log P: 3.151663
• 摩尔折射率: 88.7692 cm^3
• 极化性: 33.957157 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.510577
• 质子受体: 3