N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,1-dimethyl-1H-indole-6-carboxamide

• ChemBase编号: 753284
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(onc1CCN(C(=O)c1cc2n(ccc2cc1)C)C)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)n(C)cc2)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C18H20N4O2/c1-21-9-7-12-3-6-14(11-15(12)21)18(23)22(2)10-8-16-19-17(24-20-16)13-4-5-13/h3,6-7,9,11,13H,4-5,8,10H2,1-2H3
• InChIKey: RICGEGCPAMRLET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,1-dimethyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,1-dimethylindole-6-carboxamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,1-dimethyl-1H-indole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7074726
• LogD (pH = 7.4): 2.7074728
• Log P: 2.7074728
• 摩尔折射率: 92.1917 cm^3
• 极化性: 35.067436 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.08
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5