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

• ChemBase编号: 712439
• 分子式: C20H17F3N2O3
• 平均质量: 390.3557896
• 单一同位素质量: 390.11912707
• SMILES: c12c(noc1CCN(C2)C(=O)CCc1occc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)CCc1ccco1
• InChI: InChI=1S/C20H17F3N2O3/c21-20(22,23)14-5-3-13(4-6-14)19-16-12-25(10-9-17(16)28-24-19)18(26)8-7-15-2-1-11-27-15/h1-6,11H,7-10,12H2
• InChIKey: DVIDYIYRFYEORM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-1-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-(furan-2-yl)-1-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 5-[3-(2-furyl)propanoyl]-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): 3.331442
• LogD (pH = 7.4): 3.3314424
• Log P: 3.3314424
• 摩尔折射率: 96.2171 cm^3
• 极化性: 36.31225 Å^3
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -5.07
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 4