5-(oxolan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 638226
• 分子式: C18H19F3N2O2
• 平均质量: 352.3508696
• 单一同位素质量: 352.13986252
• SMILES: c12c(noc1CCN(C2)CC1OCCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc2c1CN(CC2)CC1CCCO1)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c19-18(20,21)13-5-3-12(4-6-13)17-15-11-23(8-7-16(15)25-22-17)10-14-2-1-9-24-14/h3-6,14H,1-2,7-11H2
• InChIKey: FAXBOLISVFNKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(oxolan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(tetrahydrofuran-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9146095
• LogD (pH = 7.4): 2.67339
• Log P: 3.3398893
• 摩尔折射率: 88.3328 cm^3
• 极化性: 33.684612 Å^3
• 极化表面积: 38.5 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: 0
• Log P: 2.57
• LOG S: -2.96
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3