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

• ChemBase编号: 333293
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H22N4O3/c1-10-6-7-11(2)16-15(10)12(3)17(22-16)18(24)20-9-14-21-19(26-23-14)13-5-4-8-25-13/h6-7,13,22H,4-5,8-9H2,1-3H3,(H,20,24)
• InChIKey: UXBRSYRUBQWSPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.226069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.025585
• LogD (pH = 7.4): 3.0255852
• Log P: 3.0255852
• 摩尔折射率: 99.0405 cm^3
• 极化性: 37.539547 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.96
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 4