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

• ChemBase编号: 735633
• 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)ccc(c2)OC
• Canonical SMILES: COCCN(C(=O)C1CC(=O)Nc2c1cc(OC)cc2)Cc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O4/c1-22-11-13(10-20-22)12-23(6-7-26-2)19(25)16-9-18(24)21-17-5-4-14(27-3)8-15(16)17/h4-5,8,10-11,16H,6-7,9,12H2,1-3H3,(H,21,24)
• InChIKey: XUWOMVFOXANQDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2243185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32737893
• LogD (pH = 7.4): 0.3274582
• Log P: 0.32745928
• 摩尔折射率: 113.0641 cm^3
• 极化性: 38.149532 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: 0.03
• LOG S: -3.25
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7