6-methoxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 616760
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(C(=O)N(CCc2cn(nc2)C)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C18H22N4O3/c1-21(7-6-12-10-19-22(2)11-12)18(24)15-9-17(23)20-16-5-4-13(25-3)8-14(15)16/h4-5,8,10-11,15H,6-7,9H2,1-3H3,(H,20,23)
• InChIKey: LFPVLPUAULHBAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.224323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.662994
• LogD (pH = 7.4): 0.66309464
• Log P: 0.663096
• 摩尔折射率: 106.7756 cm^3
• 极化性: 35.59646 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.1
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5