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

• ChemBase编号: 835547
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C20H26N4O2/c1-6-24(11-17-22-18(26-23-17)9-12(2)3)20(25)19-14(5)15-10-13(4)7-8-16(15)21-19/h7-8,10,12,21H,6,9,11H2,1-5H3
• InChIKey: ZQSPDCATEKJPFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.737178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1680737
• LogD (pH = 7.4): 4.1680737
• Log P: 4.1680737
• 摩尔折射率: 103.6814 cm^3
• 极化性: 39.40713 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.95
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6