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

• ChemBase编号: 438609
• 分子式: C19H21F3N4O3
• 平均质量: 410.3902496
• 单一同位素质量: 410.15657521
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N(Cc1nocc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nocc1)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O3/c1-25(12-15-5-8-29-24-15)17(27)10-16-18(28)23-6-7-26(16)11-13-3-2-4-14(9-13)19(20,21)22/h2-5,8-9,16H,6-7,10-12H2,1H3,(H,23,28)
• InChIKey: XKEPKMILTPXNCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.245681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0061601
• LogD (pH = 7.4): 1.2493032
• Log P: 1.2535352
• 摩尔折射率: 99.0862 cm^3
• 极化性: 36.90023 Å^3
• 极化表面积: 78.68 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: 1
• Log P: 1.87
• LOG S: -1.52
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6