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

• ChemBase编号: 754994
• 分子式: C17H17FN2O3
• 平均质量: 316.3268832
• 单一同位素质量: 316.12232063
• SMILES: c12c(noc2CCN(C1)C(=O)C1OCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1F)C1CCCO1
• InChI: InChI=1S/C17H17FN2O3/c18-13-5-2-1-4-11(13)16-12-10-20(8-7-14(12)23-19-16)17(21)15-6-3-9-22-15/h1-2,4-5,15H,3,6-10H2
• InChIKey: XVVWXBNGVFINKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-5-(oxolane-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(2-fluorophenyl)-5-(oxolane-2-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(2-fluorophenyl)-5-(tetrahydro-2-furanylcarbonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 19.903833
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8566803
• LogD (pH = 7.4): 1.8566803
• Log P: 1.8566803
• 摩尔折射率: 82.3317 cm^3
• 极化性: 32.123466 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.06
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2