N-(1,2-oxazol-3-ylmethyl)-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 378305
• 分子式: C18H19F3N4O3
• 平均质量: 396.3636696
• 单一同位素质量: 396.14092515
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nocc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCc1ccon1
• InChI: InChI=1S/C18H19F3N4O3/c19-18(20,21)14-4-2-1-3-12(14)11-25-7-6-22-17(27)15(25)9-16(26)23-10-13-5-8-28-24-13/h1-5,8,15H,6-7,9-11H2,(H,22,27)(H,23,26)
• InChIKey: GLAKLGBIKOEIMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-(3-isoxazolylmethyl)-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.942406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7453684
• LogD (pH = 7.4): 1.024746
• Log P: 1.0298591
• 摩尔折射率: 94.1895 cm^3
• 极化性: 35.088604 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.46
• LOG S: -3.01
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7