2-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzonitrile

• ChemBase编号: 761437
• 分子式: C20H13F2N3O2
• 平均质量: 365.3329264
• 单一同位素质量: 365.09758311
• SMILES: c12c(noc2CCN(C(=O)c2c(C#N)cccc2)C1)c1cc(c(cc1)F)F
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H13F2N3O2/c21-16-6-5-12(9-17(16)22)19-15-11-25(8-7-18(15)27-24-19)20(26)14-4-2-1-3-13(14)10-23/h1-6,9H,7-8,11H2
• InChIKey: YOQBTBSWCVEISI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzonitrile
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzonitrile
• 别名: 2-{[3-(3,4-difluorophenyl)-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): 3.2660203
• LogD (pH = 7.4): 3.2660208
• Log P: 3.2660208
• 摩尔折射率: 95.2005 cm^3
• 极化性: 35.674023 Å^3
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.86
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 2