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

• ChemBase编号: 347094
• 分子式: C18H15F3N2O2
• 平均质量: 348.3191096
• 单一同位素质量: 348.10856239
• SMILES: c12c(noc1CCN(C2)Cc1cocc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc2c1CN(CC2)Cc1cocc1)(F)F
• InChI: InChI=1S/C18H15F3N2O2/c19-18(20,21)14-3-1-13(2-4-14)17-15-10-23(7-5-16(15)25-22-17)9-12-6-8-24-11-12/h1-4,6,8,11H,5,7,9-10H2
• InChIKey: ARAOOJJOEIWZDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(furan-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(3-furylmethyl)-3-[4-(trifluoromethyl)phenyl]-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): 1.9205179
• LogD (pH = 7.4): 3.5000017
• Log P: 3.7860188
• 摩尔折射率: 87.2041 cm^3
• 极化性: 32.81542 Å^3
• 极化表面积: 42.41 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: 3.99
• LOG S: -3.64
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 3