N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 611431
• 分子式: C20H23F3N4O3
• 平均质量: 424.4168296
• 单一同位素质量: 424.17222528
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1onc(c1)CC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCc1noc(c1)CNC(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H23F3N4O3/c1-2-14-9-15(30-26-14)11-25-18(28)10-17-19(29)24-7-8-27(17)12-13-5-3-4-6-16(13)20(21,22)23/h3-6,9,17H,2,7-8,10-12H2,1H3,(H,24,29)(H,25,28)
• InChIKey: BJOFFABXZHCURN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.856199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4243969
• LogD (pH = 7.4): 1.6953809
• Log P: 1.7002944
• 摩尔折射率: 103.8076 cm^3
• 极化性: 38.640694 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -2.2
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6