4-oxo-6-(3,4,5-trimethoxyphenyl)-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 615092
• 分子式: C19H17NO6
• 平均质量: 355.34138
• 单一同位素质量: 355.10558727
• SMILES: c1(c(=O)c2cc(c3cc(c(c(c3)OC)OC)OC)ccc2[nH]c1)C(=O)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ccc2c(c1)c(=O)c(c[nH]2)C(=O)O
• InChI: InChI=1S/C19H17NO6/c1-24-15-7-11(8-16(25-2)18(15)26-3)10-4-5-14-12(6-10)17(21)13(9-20-14)19(22)23/h4-9H,1-3H3,(H,20,21)(H,22,23)
• InChIKey: VGWHVJZDWBDHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-6-(3,4,5-trimethoxyphenyl)-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 4-oxo-6-(3,4,5-trimethoxyphenyl)-1H-quinoline-3-carboxylic acid
• 别名: 4-oxo-6-(3,4,5-trimethoxyphenyl)-1,4-dihydroquinoline-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 5.5434575
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.4357848
• LogD (pH = 7.4): 1.0992942
• Log P: 2.7113845
• 摩尔折射率: 95.6188 cm^3
• 极化性: 36.93053 Å^3
• 极化表面积: 94.09 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: 6
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.28
• 极化表面积: 97.85 Å^2
• 可自由旋转的化学键: 5