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

• ChemBase编号: 694561
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: c12c(noc1CCN(C2)CCCCO)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCCCCN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c18-17(19,20)13-5-3-12(4-6-13)16-14-11-22(8-1-2-10-23)9-7-15(14)24-21-16/h3-6,23H,1-2,7-11H2
• InChIKey: DWGNZELXKQNKTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14611505
• LogD (pH = 7.4): 1.9200304
• Log P: 2.8085208
• 摩尔折射率: 85.8804 cm^3
• 极化性: 32.499992 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.72
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5