4-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-(methylsulfanyl)-1,3-thiazole

• ChemBase编号: 376730
• 分子式: C17H14ClN3O2S2
• 平均质量: 391.89496
• 单一同位素质量: 391.02159638
• SMILES: c12c(noc2CCN(C(=O)c2nc(sc2)SC)C1)c1ccc(cc1)Cl
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H14ClN3O2S2/c1-24-17-19-13(9-25-17)16(22)21-7-6-14-12(8-21)15(20-23-14)10-2-4-11(18)5-3-10/h2-5,9H,6-8H2,1H3
• InChIKey: CIYRNSUKUFKRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-(methylsulfanyl)-1,3-thiazole
• IUPAC传统名: 4-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-(methylsulfanyl)-1,3-thiazole
• 别名: 3-(4-chlorophenyl)-5-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0856752
• LogD (pH = 7.4): 4.0856757
• Log P: 4.0856757
• 摩尔折射率: 100.9195 cm^3
• 极化性: 39.090878 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 3.78
• LOG S: -4.52
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2