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

• ChemBase编号: 322221
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c12c(C(c3cc(no3)C(C)C)CC(=O)N1)c(ns2)C
• Canonical SMILES: O=C1Nc2snc(c2C(C1)c1onc(c1)C(C)C)C
• InChI: InChI=1S/C13H15N3O2S/c1-6(2)9-5-10(18-15-9)8-4-11(17)14-13-12(8)7(3)16-19-13/h5-6,8H,4H2,1-3H3,(H,14,17)
• InChIKey: LSZWLWDETMWAPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.218619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7854033
• LogD (pH = 7.4): 1.7852743
• Log P: 1.7859066
• 摩尔折射率: 73.7113 cm^3
• 极化性: 26.974455 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.89
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 2