methyl 4-oxo-4-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}butanoate

• ChemBase编号: 371779
• 分子式: C18H17F3N2O4
• 平均质量: 382.3337896
• 单一同位素质量: 382.11404169
• SMILES: c12c(noc1CCN(C2)C(=O)CCC(=O)OC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COC(=O)CCC(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O4/c1-26-16(25)7-6-15(24)23-9-8-14-13(10-23)17(22-27-14)11-2-4-12(5-3-11)18(19,20)21/h2-5H,6-10H2,1H3
• InChIKey: UGSLUSBFGNBUQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.118951
• LogD (pH = 7.4): 2.1189516
• Log P: 2.1189516
• 摩尔折射率: 90.0117 cm^3
• 极化性: 34.396713 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -4.36
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4