5-(7-hydroxy-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)thiophene-2-carboxylic acid

• ChemBase编号: 496979
• 分子式: C15H13NO5S
• 平均质量: 319.33242
• 单一同位素质量: 319.05144352
• SMILES: c1(sc(cc1)C(=O)O)C1c2c(NC(=O)C1)cc(c(c2)OC)O
• Canonical SMILES: COc1cc2c(cc1O)NC(=O)CC2c1ccc(s1)C(=O)O
• InChI: InChI=1S/C15H13NO5S/c1-21-11-4-7-8(12-2-3-13(22-12)15(19)20)5-14(18)16-9(7)6-10(11)17/h2-4,6,8,17H,5H2,1H3,(H,16,18)(H,19,20)
• InChIKey: BSOZMHQHDBGLHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-hydroxy-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-(7-hydroxy-6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl)thiophene-2-carboxylic acid
• 别名: 5-(7-hydroxy-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.336901
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.031295005
• LogD (pH = 7.4): -1.2415358
• Log P: 2.179109
• 摩尔折射率: 81.2808 cm^3
• 极化性: 30.161491 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.59
• LOG S: -2.89
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 3