N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 699800
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCc1c([nH]c2c1cc(C#N)cc2)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNC(=O)c1onc(c1)CC(C)C)c([nH]2)C
• InChI: InChI=1S/C20H22N4O2/c1-12(2)8-15-10-19(26-24-15)20(25)22-7-6-16-13(3)23-18-5-4-14(11-21)9-17(16)18/h4-5,9-10,12,23H,6-8H2,1-3H3,(H,22,25)
• InChIKey: KGDAQWPPGSQZJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.456791
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0631552
• LogD (pH = 7.4): 3.0631225
• Log P: 3.0631564
• 摩尔折射率: 101.046 cm^3
• 极化性: 38.50733 Å^3
• 极化表面积: 94.71 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: 2
• Log P: 3.01
• LOG S: -4.58
• 极化表面积: 94.71 Å^2
• 可自由旋转的化学键: 6