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

• ChemBase编号: 715767
• 分子式: C20H20F3N3O3
• 平均质量: 407.3863096
• 单一同位素质量: 407.14567618
• SMILES: c12c(noc2CCN(C1)C(=O)CN1C(=O)CCCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)CN1CCCCC1=O
• InChI: InChI=1S/C20H20F3N3O3/c21-20(22,23)14-6-4-13(5-7-14)19-15-11-26(10-8-16(15)29-24-19)18(28)12-25-9-2-1-3-17(25)27/h4-7H,1-3,8-12H2
• InChIKey: IIYQMNUVUUUNSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.426292
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9381589
• LogD (pH = 7.4): 1.9381591
• Log P: 1.9381591
• 摩尔折射率: 99.5458 cm^3
• 极化性: 37.738663 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.52
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3