3-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-ol

• ChemBase编号: 614146
• 分子式: C15H16F2N2O2
• 平均质量: 294.2965464
• 单一同位素质量: 294.1179842
• SMILES: c12c(noc1CCN(C2)CCCO)c1cc(c(cc1)F)F
• Canonical SMILES: OCCCN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C15H16F2N2O2/c16-12-3-2-10(8-13(12)17)15-11-9-19(5-1-7-20)6-4-14(11)21-18-15/h2-3,8,20H,1,4-7,9H2
• InChIKey: LPJKUGNZIJUTRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-ol
• IUPAC传统名: 3-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-ol
• 别名: 3-[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6244646
• LogD (pH = 7.4): 1.1165407
• Log P: 1.6987134
• 摩尔折射率: 75.6949 cm^3
• 极化性: 29.006165 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -0.79
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4