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

• ChemBase编号: 471506
• 分子式: C17H13F2N3O2S2
• 平均质量: 393.4308264
• 单一同位素质量: 393.04172511
• SMILES: c12c(noc2CCN(C(=O)c2nc(sc2)SC)C1)c1cc(c(cc1)F)F
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H13F2N3O2S2/c1-25-17-20-13(8-26-17)16(23)22-5-4-14-10(7-22)15(21-24-14)9-2-3-11(18)12(19)6-9/h2-3,6,8H,4-5,7H2,1H3
• InChIKey: MFMRSLWKYXBBML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-(methylsulfanyl)-1,3-thiazole
• IUPAC传统名: 4-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-(methylsulfanyl)-1,3-thiazole
• 别名: 3-(3,4-difluorophenyl)-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): 3.7670345
• LogD (pH = 7.4): 3.7670348
• Log P: 3.7670348
• 摩尔折射率: 96.5475 cm^3
• 极化性: 36.64575 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: 3.29
• LOG S: -4.5
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2