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

• ChemBase编号: 520492
• 分子式: C21H14F3N3O2
• 平均质量: 397.3499696
• 单一同位素质量: 397.10381136
• SMILES: c12c(noc2CCN(C(=O)c2c(C#N)cccc2)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H14F3N3O2/c22-21(23,24)15-7-5-13(6-8-15)19-17-12-27(10-9-18(17)29-26-19)20(28)16-4-2-1-3-14(16)11-25/h1-8H,9-10,12H2
• InChIKey: ZCOXMBNAIYNPTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}benzonitrile
• IUPAC传统名: 2-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}benzonitrile
• 别名: 2-{[3-[4-(trifluoromethyl)phenyl]-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.858465
• LogD (pH = 7.4): 3.8584652
• Log P: 3.8584652
• 摩尔折射率: 100.7414 cm^3
• 极化性: 37.337425 Å^3
• 极化表面积: 70.13 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -4.04
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 2