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

• ChemBase编号: 752992
• 分子式: C20H20F3N3O3
• 平均质量: 407.3863096
• 单一同位素质量: 407.14567618
• SMILES: c12c(noc2CCN(C(=O)C(N2C(=O)CCC2)C)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H20F3N3O3/c1-12(26-9-2-3-17(26)27)19(28)25-10-8-16-15(11-25)18(24-29-16)13-4-6-14(7-5-13)20(21,22)23/h4-7,12H,2-3,8-11H2,1H3
• InChIKey: IOGWZLKONAYFFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0623543
• LogD (pH = 7.4): 2.0623546
• Log P: 2.0623548
• 摩尔折射率: 99.4387 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: 2.18
• LOG S: -3.62
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3