2-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,3-thiazole

• ChemBase编号: 539319
• 分子式: C16H13F2N3OS
• 平均质量: 333.3557264
• 单一同位素质量: 333.07473949
• SMILES: c12c(noc1CCN(C2)Cc1nccs1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)Cc1nccs1
• InChI: InChI=1S/C16H13F2N3OS/c17-12-2-1-10(7-13(12)18)16-11-8-21(5-3-14(11)22-20-16)9-15-19-4-6-23-15/h1-2,4,6-7H,3,5,8-9H2
• InChIKey: VVNDEXYQZVUFEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,3-thiazole
• IUPAC传统名: 2-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,3-thiazole
• 别名: 3-(3,4-difluorophenyl)-5-(1,3-thiazol-2-ylmethyl)-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): 2.0432446
• LogD (pH = 7.4): 2.761212
• Log P: 2.785288
• 摩尔折射率: 83.6852 cm^3
• 极化性: 32.094376 Å^3
• 极化表面积: 42.16 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: 2.7
• LOG S: -3.1
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3