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

• ChemBase编号: 576249
• 分子式: C17H16F3N3O3
• 平均质量: 367.3224496
• 单一同位素质量: 367.11437605
• SMILES: c12c(noc1CCN(C2)CC1OC(=O)NC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1NCC(O1)CN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O3/c18-17(19,20)11-3-1-10(2-4-11)15-13-9-23(6-5-14(13)26-22-15)8-12-7-21-16(24)25-12/h1-4,12H,5-9H2,(H,21,24)
• InChIKey: BUWUXUUGHGYCLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.624281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4209349
• LogD (pH = 7.4): 2.0738857
• Log P: 2.4506965
• 摩尔折射率: 86.7965 cm^3
• 极化性: 33.17681 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 2.21
• LOG S: -2.76
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3