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

• ChemBase编号: 544699
• 分子式: C15H16N2O3S
• 平均质量: 304.36414
• 单一同位素质量: 304.08816338
• SMILES: c12c(C(c3c(cc(cc3)OC)OC)CC(=O)N1)c(ns2)C
• Canonical SMILES: COc1cc(OC)ccc1C1CC(=O)Nc2c1c(C)ns2
• InChI: InChI=1S/C15H16N2O3S/c1-8-14-11(7-13(18)16-15(14)21-17-8)10-5-4-9(19-2)6-12(10)20-3/h4-6,11H,7H2,1-3H3,(H,16,18)
• InChIKey: GHOCNOAMJXRGRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.226177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8885634
• LogD (pH = 7.4): 1.8884573
• Log P: 1.889079
• 摩尔折射率: 81.4483 cm^3
• 极化性: 30.544102 Å^3
• 极化表面积: 60.45 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: 2.15
• LOG S: -3.26
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 3