7-hydroxy-6-methyl-4-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 652384
• 分子式: C13H12N2O2S
• 平均质量: 260.31158
• 单一同位素质量: 260.06194863
• SMILES: c12c(C(c3nccs3)CC(=O)N1)cc(c(c2)O)C
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1nccs1)C
• InChI: InChI=1S/C13H12N2O2S/c1-7-4-8-9(13-14-2-3-18-13)5-12(17)15-10(8)6-11(7)16/h2-4,6,9,16H,5H2,1H3,(H,15,17)
• InChIKey: IBVZBZQINPDEFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-6-methyl-4-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-6-methyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-6-methyl-4-(1,3-thiazol-2-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.533586
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9273559
• LogD (pH = 7.4): 1.9245021
• Log P: 1.9276685
• 摩尔折射率: 70.5113 cm^3
• 极化性: 26.088787 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -1.94
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 1