6-methoxy-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 463922
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C1c2c(NC(=O)C1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(Cc1noc(n1)CC(C)C)C
• InChI: InChI=1S/C19H24N4O4/c1-11(2)7-18-21-16(22-27-18)10-23(3)19(25)14-9-17(24)20-15-6-5-12(26-4)8-13(14)15/h5-6,8,11,14H,7,9-10H2,1-4H3,(H,20,24)
• InChIKey: VVIYRXHGWWUBLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9090844
• LogD (pH = 7.4): 1.9090844
• Log P: 1.9090844
• 摩尔折射率: 101.4612 cm^3
• 极化性: 37.62239 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.88
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6