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

• ChemBase编号: 839428
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cc2ccccc2n(c1=O)C)C)C
• InChI: InChI=1S/C19H22N4O3/c1-11(2)9-16-21-18(26-22-16)12(3)20-17(24)14-10-13-7-5-6-8-15(13)23(4)19(14)25/h5-8,10-12H,9H2,1-4H3,(H,20,24)
• InChIKey: VSYCKDXJQYEISM-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}-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-oxoquinoline-3-carboxamide
• 别名: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.012916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.714668
• LogD (pH = 7.4): 2.7146585
• Log P: 2.7146683
• 摩尔折射率: 98.6388 cm^3
• 极化性: 36.738846 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.48
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 5