N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 568151
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1cc2CCCCc2[nH]c1=O)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H26N4O3/c1-4-23(11-16-21-17(26-22-16)9-12(2)3)19(25)14-10-13-7-5-6-8-15(13)20-18(14)24/h10,12H,4-9,11H2,1-3H3,(H,20,24)
• InChIKey: BAMVXNMWILODAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.963347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2035215
• LogD (pH = 7.4): 2.2034147
• Log P: 2.2035232
• 摩尔折射率: 100.8643 cm^3
• 极化性: 37.17817 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.31
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6