4-(8-hydroxyquinolin-2-yl)-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one

• ChemBase编号: 817397
• 分子式: C16H13N3O2S
• 平均质量: 311.35832
• 单一同位素质量: 311.07284767
• SMILES: c12c(C(c3nc4c(O)cccc4cc3)CC(=O)N1)c(ns2)C
• Canonical SMILES: O=C1Nc2snc(c2C(C1)c1ccc2c(n1)c(O)ccc2)C
• InChI: InChI=1S/C16H13N3O2S/c1-8-14-10(7-13(21)18-16(14)22-19-8)11-6-5-9-3-2-4-12(20)15(9)17-11/h2-6,10,20H,7H2,1H3,(H,18,21)
• InChIKey: WXFBSGTWABPMKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-hydroxyquinolin-2-yl)-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• IUPAC传统名: 4-(8-hydroxyquinolin-2-yl)-3-methyl-4H,5H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• 别名: 4-(8-hydroxyquinolin-2-yl)-3-methyl-4,7-dihydroisothiazolo[5,4-b]pyridin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 9.270853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.178955
• LogD (pH = 7.4): 2.182449
• Log P: 2.188394
• 摩尔折射率: 84.0262 cm^3
• 极化性: 32.684856 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: 2.48
• LOG S: -3.01
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 1