3-(3,4-difluorophenyl)-5-(3-methylbut-2-en-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 647482
• 分子式: C17H18F2N2O
• 平均质量: 304.3344264
• 单一同位素质量: 304.13871965
• SMILES: c12c(noc1CCN(C2)CC=C(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(=CCN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H18F2N2O/c1-11(2)5-7-21-8-6-16-13(10-21)17(20-22-16)12-3-4-14(18)15(19)9-12/h3-5,9H,6-8,10H2,1-2H3
• InChIKey: XWLKXKXFGVMBLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-5-(3-methylbut-2-en-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3,4-difluorophenyl)-5-(3-methylbut-2-en-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3,4-difluorophenyl)-5-(3-methylbut-2-en-1-yl)-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): 1.5030228
• LogD (pH = 7.4): 3.2100484
• Log P: 3.6901019
• 摩尔折射率: 83.6554 cm^3
• 极化性: 31.77595 Å^3
• 极化表面积: 29.27 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: 3.04
• LOG S: -3.01
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3