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

• ChemBase编号: 701076
• 分子式: C15H15F3N2O3S
• 平均质量: 360.3514096
• 单一同位素质量: 360.07554801
• SMILES: c12c(noc2CCN(S(=O)(=O)CC)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N2O3S/c1-2-24(21,22)20-8-7-13-12(9-20)14(19-23-13)10-3-5-11(6-4-10)15(16,17)18/h3-6H,2,7-9H2,1H3
• InChIKey: GCDZBXMRTANTMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(ethanesulfonyl)-3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(ethanesulfonyl)-3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(ethylsulfonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1522303
• LogD (pH = 7.4): 2.1522307
• Log P: 2.1522307
• 摩尔折射率: 82.8227 cm^3
• 极化性: 32.200027 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.18
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 1