7-hydroxy-2-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

• ChemBase编号: 562974
• 分子式: C17H16N2O4S
• 平均质量: 344.38494
• 单一同位素质量: 344.083078
• SMILES: c1(nc2c(s1)CCCC2)C1c2c(NC(=O)C1)cc(c(c2)C(=O)O)O
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1nc2c(s1)CCCC2)C(=O)O
• InChI: InChI=1S/C17H16N2O4S/c20-13-7-12-8(5-10(13)17(22)23)9(6-15(21)18-12)16-19-11-3-1-2-4-14(11)24-16/h5,7,9,20H,1-4,6H2,(H,18,21)(H,22,23)
• InChIKey: VMFISDRUUWQYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-2-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
• IUPAC传统名: 7-hydroxy-2-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-quinoline-6-carboxylic acid
• 别名: 7-hydroxy-2-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.048245
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5750549
• LogD (pH = 7.4): -0.31023595
• Log P: 2.6449432
• 摩尔折射率: 89.7228 cm^3
• 极化性: 33.198334 Å^3
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.9
• LOG S: -4.19
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 2