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

• ChemBase编号: 689000
• 分子式: C19H15F3N2O4
• 平均质量: 392.3286096
• 单一同位素质量: 392.09839163
• SMILES: c12c(noc2CCN(C(=O)c2oc(cc2)OC)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H15F3N2O4/c1-26-16-7-6-15(27-16)18(25)24-9-8-14-13(10-24)17(23-28-14)11-2-4-12(5-3-11)19(20,21)22/h2-7H,8-10H2,1H3
• InChIKey: UCGIYEYGSSRJLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methoxyfuran-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(5-methoxyfuran-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(5-methoxy-2-furoyl)-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): 2.9942353
• LogD (pH = 7.4): 2.9942355
• Log P: 2.9942355
• 摩尔折射率: 93.1272 cm^3
• 极化性: 35.044895 Å^3
• 极化表面积: 68.71 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: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -5.23
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 2