4-[7-methoxy-6-(2-methoxyacetamido)-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl]-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 782300
• 分子式: C17H18N4O6
• 平均质量: 374.34802
• 单一同位素质量: 374.12263432
• SMILES: c1(c(n[nH]c1)C(=O)O)C1c2c(NC(=O)C1)cc(c(c2)NC(=O)COC)OC
• Canonical SMILES: COCC(=O)Nc1cc2c(cc1OC)NC(=O)CC2c1c[nH]nc1C(=O)O
• InChI: InChI=1S/C17H18N4O6/c1-26-7-15(23)20-12-3-9-8(10-6-18-21-16(10)17(24)25)4-14(22)19-11(9)5-13(12)27-2/h3,5-6,8H,4,7H2,1-2H3,(H,18,21)(H,19,22)(H,20,23)(H,24,25)
• InChIKey: FDGBTWKHJPKXJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-methoxy-6-(2-methoxyacetamido)-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl]-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-[7-methoxy-6-(2-methoxyacetamido)-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-1H-pyrazole-3-carboxylic acid
• 别名: 4-{7-methoxy-6-[(methoxyacetyl)amino]-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.147494
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.1365008
• LogD (pH = 7.4): -3.2634473
• Log P: 0.19097671
• 摩尔折射率: 97.1807 cm^3
• 极化性: 35.173664 Å^3
• 极化表面积: 142.64 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: 7
• 质子供体: 4
• Log P: -1.65
• LOG S: -1.83
• 极化表面积: 142.64 Å^2
• 可自由旋转的化学键: 6