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

• ChemBase编号: 606303
• 分子式: C18H13F3N2O3
• 平均质量: 362.3026296
• 单一同位素质量: 362.08782695
• SMILES: c12c(noc2CCN(C1)C(=O)c1occc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccco1)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H13F3N2O3/c19-18(20,21)12-5-3-11(4-6-12)16-13-10-23(8-7-14(13)26-22-16)17(24)15-2-1-9-25-15/h1-6,9H,7-8,10H2
• InChIKey: QKNRWWFJQBYGMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(furan-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(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: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0626154
• LogD (pH = 7.4): 3.0626156
• Log P: 3.0626156
• 摩尔折射率: 87.4107 cm^3
• 极化性: 32.48088 Å^3
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.84
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 2