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

• ChemBase编号: 431749
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(c(cnc1)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1cncn1CC(C)C
• InChI: InChI=1S/C19H24N4O3/c1-12(2)10-23-11-20-8-13(23)9-21-19(25)16-7-18(24)22-17-5-4-14(26-3)6-15(16)17/h4-6,8,11-12,16H,7,9-10H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: BJQOQZDDPSNIJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.779456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5171245
• LogD (pH = 7.4): 0.959878
• Log P: 0.992409
• 摩尔折射率: 99.6937 cm^3
• 极化性: 37.436882 Å^3
• 极化表面积: 85.25 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: 0.46
• LOG S: -2.19
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6