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

• ChemBase编号: 417088
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: C1(C(=O)N2CCN(C(=O)C)CC2)ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc(cc1)F)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C17H20FN3O3/c1-12(22)20-6-8-21(9-7-20)17(23)16-11-15(19-24-16)10-13-2-4-14(18)5-3-13/h2-5,16H,6-11H2,1H3
• InChIKey: YPLFSVDTZTVHHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.359486
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81101257
• LogD (pH = 7.4): 0.81343585
• Log P: 0.81346685
• 摩尔折射率: 85.3442 cm^3
• 极化性: 32.708088 Å^3
• 极化表面积: 62.21 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: 2.34
• LOG S: -0.75
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 3