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

• ChemBase编号: 544273
• 分子式: C13H14N2O2S
• 平均质量: 262.32746
• 单一同位素质量: 262.0775987
• SMILES: c12c(C(c3oc(cc3)CC)CC(=O)N1)c(ns2)C
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)Nc2c1c(C)ns2
• InChI: InChI=1S/C13H14N2O2S/c1-3-8-4-5-10(17-8)9-6-11(16)14-13-12(9)7(2)15-18-13/h4-5,9H,3,6H2,1-2H3,(H,14,16)
• InChIKey: CHQSTZFDACDMFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2188835
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.908297
• LogD (pH = 7.4): 1.9081662
• Log P: 1.9087981
• 摩尔折射率: 70.6635 cm^3
• 极化性: 25.987944 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.46
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 2