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

• ChemBase编号: 560511
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c12c(noc2CCN(C1)C(C(=O)N(C)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(C(=O)N(C)C)C
• InChI: InChI=1S/C17H20FN3O2/c1-11(17(22)20(2)3)21-8-7-15-14(10-21)16(19-23-15)12-5-4-6-13(18)9-12/h4-6,9,11H,7-8,10H2,1-3H3
• InChIKey: XGNAZUMTKFUAKY-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-dimethylpropanamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N,N-dimethylpropanamide
• 别名: 2-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4218092
• LogD (pH = 7.4): 1.7441384
• Log P: 1.8733108
• 摩尔折射率: 86.5149 cm^3
• 极化性: 33.577393 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: 1.23
• LOG S: -2.56
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3