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

• ChemBase编号: 324164
• 分子式: C19H21F3N4O3
• 平均质量: 410.3902496
• 单一同位素质量: 410.15657521
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1onc(c1)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCc1onc(c1)C
• InChI: InChI=1S/C19H21F3N4O3/c1-12-8-14(29-25-12)10-24-17(27)9-16-18(28)23-6-7-26(16)11-13-4-2-3-5-15(13)19(20,21)22/h2-5,8,16H,6-7,9-11H2,1H3,(H,23,28)(H,24,27)
• InChIKey: HCADJUFNLSHOGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.823282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7236504
• LogD (pH = 7.4): 0.9948393
• Log P: 0.9997585
• 摩尔折射率: 99.1807 cm^3
• 极化性: 36.827232 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: 1.95
• LOG S: -1.86
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6