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

• ChemBase编号: 524331
• 分子式: C14H15N3O2S
• 平均质量: 289.3528
• 单一同位素质量: 289.08849774
• SMILES: c12c(C(CC(=O)N1)c1cnc(cc1)OCC)c(ns2)C
• Canonical SMILES: CCOc1ccc(cn1)C1CC(=O)Nc2c1c(C)ns2
• InChI: InChI=1S/C14H15N3O2S/c1-3-19-12-5-4-9(7-15-12)10-6-11(18)16-14-13(10)8(2)17-20-14/h4-5,7,10H,3,6H2,1-2H3,(H,16,18)
• InChIKey: YMIYIAYNVKCTLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.226305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7792283
• LogD (pH = 7.4): 1.7797142
• Log P: 1.7803433
• 摩尔折射率: 77.8903 cm^3
• 极化性: 28.972607 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.35
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3