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

• ChemBase编号: 600040
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCCc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CCNC(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C17H20N4O2/c1-4-14-20-15(23-21-14)7-8-18-17(22)16-11(3)12-9-10(2)5-6-13(12)19-16/h5-6,9,19H,4,7-8H2,1-3H3,(H,18,22)
• InChIKey: ZWAIZQDDDGYVCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.787208
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.045313
• LogD (pH = 7.4): 3.045313
• Log P: 3.0453131
• 摩尔折射率: 89.5859 cm^3
• 极化性: 33.88396 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 3.12
• LOG S: -4.13
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5