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

• ChemBase编号: 781805
• 分子式: C19H13F3N2O4
• 平均质量: 390.3127296
• 单一同位素质量: 390.08274157
• SMILES: c12c(noc2CCN(C(=O)C(=O)c2occc2)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(C(=O)c1ccco1)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H13F3N2O4/c20-19(21,22)12-5-3-11(4-6-12)16-13-10-24(8-7-14(13)28-23-16)18(26)17(25)15-2-1-9-27-15/h1-6,9H,7-8,10H2
• InChIKey: NDYXCDLTTZUTTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-yl)-2-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethane-1,2-dione
• IUPAC传统名: 1-(furan-2-yl)-2-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethane-1,2-dione
• 别名: 1-(2-furyl)-2-oxo-2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]ethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.922274
• LogD (pH = 7.4): 2.9222746
• Log P: 2.9222746
• 摩尔折射率: 92.3522 cm^3
• 极化性: 34.634285 Å^3
• 极化表面积: 76.55 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: 2.57
• LOG S: -4.46
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 3