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

• ChemBase编号: 326142
• 分子式: C20H19F3N2O2
• 平均质量: 376.3722696
• 单一同位素质量: 376.13986252
• SMILES: c12c(noc2CCN(C1)C(=O)C1CC=CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)C1CCC=CC1
• InChI: InChI=1S/C20H19F3N2O2/c21-20(22,23)15-8-6-13(7-9-15)18-16-12-25(11-10-17(16)27-24-18)19(26)14-4-2-1-3-5-14/h1-2,6-9,14H,3-5,10-12H2
• InChIKey: UGNZJDQAKCMTPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclohex-3-ene-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(cyclohex-3-ene-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(3-cyclohexen-1-ylcarbonyl)-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): 3.8997743
• LogD (pH = 7.4): 3.8997753
• Log P: 3.8997753
• 摩尔折射率: 96.6681 cm^3
• 极化性: 36.18371 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -5.32
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2