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

• ChemBase编号: 708312
• 分子式: C19H19F3N2O2
• 平均质量: 364.3615696
• 单一同位素质量: 364.13986252
• SMILES: c12c(noc2CCN(C1)C(=O)C1CCCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)C1CCCC1
• InChI: InChI=1S/C19H19F3N2O2/c20-19(21,22)14-7-5-12(6-8-14)17-15-11-24(10-9-16(15)26-23-17)18(25)13-3-1-2-4-13/h5-8,13H,1-4,9-11H2
• InChIKey: XHJKCOBCOGUXFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopentanecarbonyl-3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-cyclopentanecarbonyl-3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(cyclopentylcarbonyl)-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): 3.8171277
• LogD (pH = 7.4): 3.8171282
• Log P: 3.8171282
• 摩尔折射率: 90.9505 cm^3
• 极化性: 34.608402 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: 2.9
• LOG S: -4.84
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2