5-ethyl-2-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine

• ChemBase编号: 525209
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: c12c(noc1CCN(C2)Cc1ncc(cc1)CC)c1cc(F)ccc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C20H20FN3O/c1-2-14-6-7-17(22-11-14)12-24-9-8-19-18(13-24)20(23-25-19)15-4-3-5-16(21)10-15/h3-7,10-11H,2,8-9,12-13H2,1H3
• InChIKey: YLQBFXNHUODJPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 5-ethyl-2-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine
• 别名: 5-[(5-ethylpyridin-2-yl)methyl]-3-(3-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6440558
• LogD (pH = 7.4): 3.67448
• Log P: 3.7324164
• 摩尔折射率: 95.8965 cm^3
• 极化性: 37.293564 Å^3
• 极化表面积: 42.16 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: 2.48
• LOG S: -1.47
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4