N-ethyl-3,4,7-trimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 399591
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C21H28N4O2/c1-7-25(11-16-22-17(27-24-16)10-12(2)3)21(26)20-15(6)18-13(4)8-9-14(5)19(18)23-20/h8-9,12,23H,7,10-11H2,1-6H3
• InChIKey: WHJYHTMPCGEESR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3,4,7-trimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-ethyl-3,4,7-trimethyl-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]-3,4,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.189834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6678805
• LogD (pH = 7.4): 4.6678805
• Log P: 4.6678805
• 摩尔折射率: 108.7226 cm^3
• 极化性: 41.172054 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: 3.01
• LOG S: -4.45
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6