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

• ChemBase编号: 841118
• 分子式: C17H19FN2OS
• 平均质量: 318.4089632
• 单一同位素质量: 318.12021246
• SMILES: c12c(noc1CCN(C2)C1CCSCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C1CCSCC1
• InChI: InChI=1S/C17H19FN2OS/c18-13-3-1-2-12(10-13)17-15-11-20(7-4-16(15)21-19-17)14-5-8-22-9-6-14/h1-3,10,14H,4-9,11H2
• InChIKey: AVHNPTJKWSRFRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-5-(thian-4-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3-fluorophenyl)-5-(thian-4-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3-fluorophenyl)-5-(tetrahydro-2H-thiopyran-4-yl)-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): -0.013954378
• LogD (pH = 7.4): 1.6791068
• Log P: 3.038814
• 摩尔折射率: 88.7739 cm^3
• 极化性: 34.691856 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: 2.87
• LOG S: -3.72
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 2