3-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propane-1,2-diol

• ChemBase编号: 844611
• 分子式: C16H17F3N2O3
• 平均质量: 342.3129896
• 单一同位素质量: 342.11912707
• SMILES: c12c(noc1CCN(C2)CC(O)CO)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCC(CN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C16H17F3N2O3/c17-16(18,19)11-3-1-10(2-4-11)15-13-8-21(7-12(23)9-22)6-5-14(13)24-20-15/h1-4,12,22-23H,5-9H2
• InChIKey: CLQMMLKAPZEYKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propane-1,2-diol
• IUPAC传统名: 3-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propane-1,2-diol
• 别名: 3-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-1,2-propanediol

理论计算性质

JChem

• Acid pKa: 13.997062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5352396
• LogD (pH = 7.4): 1.156011
• Log P: 1.6008633
• 摩尔折射率: 82.3329 cm^3
• 极化性: 31.36156 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.88
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4