3-ethyl-4-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazin-2-one

• ChemBase编号: 355896
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: N1(C(=O)C2ON=C(C2)Cc2ccc(F)cc2)C(C(=O)NCC1)CC
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)C1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O3/c1-2-14-16(22)19-7-8-21(14)17(23)15-10-13(20-24-15)9-11-3-5-12(18)6-4-11/h3-6,14-15H,2,7-10H2,1H3,(H,19,22)
• InChIKey: MXMUFLMYJUCYHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazin-2-one
• IUPAC传统名: 3-ethyl-4-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazin-2-one
• 别名: 3-ethyl-4-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.826338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5514772
• LogD (pH = 7.4): 1.5539002
• Log P: 1.5539314
• 摩尔折射率: 84.8753 cm^3
• 极化性: 32.708088 Å^3
• 极化表面积: 71.0 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: 3.73
• LOG S: -1.62
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3