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

• ChemBase编号: 396503
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c12c(noc1CCN(C2)CC(=O)N(C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)CC(=O)N(C)C
• InChI: InChI=1S/C16H18FN3O2/c1-19(2)15(21)10-20-7-6-14-13(9-20)16(18-22-14)11-4-3-5-12(17)8-11/h3-5,8H,6-7,9-10H2,1-2H3
• InChIKey: WMROKSANMNCLGY-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,N-dimethylacetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N,N-dimethylacetamide
• 别名: 2-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10090666
• LogD (pH = 7.4): 1.2291821
• Log P: 1.3045466
• 摩尔折射率: 82.021 cm^3
• 极化性: 31.739742 Å^3
• 极化表面积: 49.58 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: 0.88
• LOG S: -2.16
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3