2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-methylacetamide

• ChemBase编号: 653534
• 分子式: C15H16FN3O2
• 平均质量: 289.3048432
• 单一同位素质量: 289.12265499
• SMILES: c12c(noc1CCN(C2)CC(=O)NC)c1cc(F)ccc1
• Canonical SMILES: CNC(=O)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C15H16FN3O2/c1-17-14(20)9-19-6-5-13-12(8-19)15(18-21-13)10-3-2-4-11(16)7-10/h2-4,7H,5-6,8-9H2,1H3,(H,17,20)
• InChIKey: RZSGWZKNVCXTDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-methylacetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-methylacetamide
• 别名: 2-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.467702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.065002665
• LogD (pH = 7.4): 1.0322993
• Log P: 1.0808705
• 摩尔折射率: 77.1243 cm^3
• 极化性: 29.90308 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 1.09
• LOG S: -2.24
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3