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

• ChemBase编号: 450882
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1c2ccn(c2ccc1)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cccc2c1ccn2C)C)C
• InChI: InChI=1S/C18H22N4O2/c1-11(2)10-16-20-18(24-21-16)12(3)19-17(23)14-6-5-7-15-13(14)8-9-22(15)4/h5-9,11-12H,10H2,1-4H3,(H,19,23)
• InChIKey: AYCADJQKMYXZRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9207735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.467544
• LogD (pH = 7.4): 3.467544
• Log P: 3.467544
• 摩尔折射率: 93.4668 cm^3
• 极化性: 35.79578 Å^3
• 极化表面积: 72.95 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: 1
• Log P: 2.63
• LOG S: -3.83
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5