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

• ChemBase编号: 560524
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c12c(noc1CCN(C2)C(=O)CCC(=O)N(C)C)c1c(F)cccc1
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C18H20FN3O3/c1-21(2)16(23)7-8-17(24)22-10-9-15-13(11-22)18(20-25-15)12-5-3-4-6-14(12)19/h3-6H,7-11H2,1-2H3
• InChIKey: YZEDZTAGKJVFFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8783202
• LogD (pH = 7.4): 0.8783204
• Log P: 0.8783204
• 摩尔折射率: 91.1009 cm^3
• 极化性: 35.214027 Å^3
• 极化表面积: 66.65 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: 0.93
• LOG S: -2.24
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4