1-{2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 483432
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: c12c(noc2CCN(C1)C(=O)CN1C(=O)CCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C18H18FN3O3/c19-13-4-1-3-12(9-13)18-14-10-22(8-6-15(14)25-20-18)17(24)11-21-7-2-5-16(21)23/h1,3-4,9H,2,5-8,10-11H2
• InChIKey: BICUDQGDXKCJKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.426283
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.75844365
• LogD (pH = 7.4): 0.7584439
• Log P: 0.7584439
• 摩尔折射率: 89.1875 cm^3
• 极化性: 34.49118 Å^3
• 极化表面积: 66.65 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: 1.11
• LOG S: -1.76
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3