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

• ChemBase编号: 777182
• 分子式: C17H16F2N2O2
• 平均质量: 318.3179464
• 单一同位素质量: 318.1179842
• SMILES: c12c(noc2CCN(C1)C(=O)C1CCC1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C1CCC1
• InChI: InChI=1S/C17H16F2N2O2/c18-13-5-4-11(8-14(13)19)16-12-9-21(7-6-15(12)23-20-16)17(22)10-2-1-3-10/h4-5,8,10H,1-3,6-7,9H2
• InChIKey: NYMPYXYIJZUJQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-cyclobutanecarbonyl-3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(cyclobutylcarbonyl)-3-(3,4-difluorophenyl)-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): 2.7801144
• LogD (pH = 7.4): 2.780115
• Log P: 2.780115
• 摩尔折射率: 80.8086 cm^3
• 极化性: 31.112883 Å^3
• 极化表面积: 46.34 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: 1.65
• LOG S: -3.71
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2