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

• ChemBase编号: 325124
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C1(C(=O)N(Cc2cn(nc2)C)CCOC)c2c(NC(=O)C1)c(OC)ccc2
• Canonical SMILES: COCCN(C(=O)C1CC(=O)Nc2c1cccc2OC)Cc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O4/c1-22-11-13(10-20-22)12-23(7-8-26-2)19(25)15-9-17(24)21-18-14(15)5-4-6-16(18)27-3/h4-6,10-11,15H,7-9,12H2,1-3H3,(H,21,24)
• InChIKey: IRKDTTODTIKVCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 8-methoxy-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 8-methoxy-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2094965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32737884
• LogD (pH = 7.4): 0.32745188
• Log P: 0.32745928
• 摩尔折射率: 113.0641 cm^3
• 极化性: 38.151474 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.15
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7