4-(2-hydroxy-7-methylquinolin-3-yl)-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one

• ChemBase编号: 778814
• 分子式: C17H15N3O2S
• 平均质量: 325.3849
• 单一同位素质量: 325.08849774
• SMILES: c12c(C(c3c(nc4c(c3)ccc(c4)C)O)CC(=O)N1)c(ns2)C
• Canonical SMILES: O=C1Nc2snc(c2C(C1)c1cc2ccc(cc2nc1O)C)C
• InChI: InChI=1S/C17H15N3O2S/c1-8-3-4-10-6-12(16(22)18-13(10)5-8)11-7-14(21)19-17-15(11)9(2)20-23-17/h3-6,11H,7H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: XSHVDSKJXWDKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxy-7-methylquinolin-3-yl)-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• IUPAC传统名: 4-(2-hydroxy-7-methylquinolin-3-yl)-3-methyl-4H,5H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• 别名: 4-(2-hydroxy-7-methylquinolin-3-yl)-3-methyl-4,7-dihydroisothiazolo[5,4-b]pyridin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 10.187089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1657405
• LogD (pH = 7.4): 3.1657062
• Log P: 3.1663897
• 摩尔折射率: 89.7788 cm^3
• 极化性: 34.442684 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.15
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 1