4-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-3-(3-fluorophenyl)piperazin-2-one

• ChemBase编号: 552459
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)C(=O)CCc1c(onc1C)C
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C18H20FN3O3/c1-11-15(12(2)25-21-11)6-7-16(23)22-9-8-20-18(24)17(22)13-4-3-5-14(19)10-13/h3-5,10,17H,6-9H2,1-2H3,(H,20,24)
• InChIKey: WXHMOOVFHLYQRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-3-(3-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-3-(3-fluorophenyl)piperazin-2-one
• 别名: 4-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-3-(3-fluorophenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.889405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1937184
• LogD (pH = 7.4): 1.1937704
• Log P: 1.1937723
• 摩尔折射率: 90.1742 cm^3
• 极化性: 33.755116 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 0.5
• LOG S: -2.15
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4