1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 721686
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H20FN3O2/c1-2-15-11-16(23-19-15)17(22)21-8-6-20(7-9-21)12-13-4-3-5-14(18)10-13/h3-5,10-11H,2,6-9,12H2,1H3
• InChIKey: LHEKSGHTGHVVPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-[(3-ethyl-5-isoxazolyl)carbonyl]-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6221491
• LogD (pH = 7.4): 2.0910788
• Log P: 2.1019855
• 摩尔折射率: 86.3468 cm^3
• 极化性: 32.05355 Å^3
• 极化表面积: 49.58 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: 0.59
• LOG S: -2.02
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4