3-(3,4-difluorophenyl)-5-(thiolan-3-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 622184
• 分子式: C16H16F2N2OS
• 平均质量: 322.3728464
• 单一同位素质量: 322.09514058
• SMILES: c12c(noc1CCN(C2)C1CCSC1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)C1CSCC1
• InChI: InChI=1S/C16H16F2N2OS/c17-13-2-1-10(7-14(13)18)16-12-8-20(11-4-6-22-9-11)5-3-15(12)21-19-16/h1-2,7,11H,3-6,8-9H2
• InChIKey: FHSFVYKYEXBBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-5-(thiolan-3-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3,4-difluorophenyl)-5-(thiolan-3-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3,4-difluorophenyl)-5-(tetrahydro-3-thienyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4325805
• LogD (pH = 7.4): 2.2028975
• Log P: 2.9656487
• 摩尔折射率: 84.2789 cm^3
• 极化性: 32.531876 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.71
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 2