N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 318398
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(Cc1oncc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccno1)C)CCc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-22(14-16-7-9-21-26-16)18(24)13-17-19(25)20-10-12-23(17)11-8-15-5-3-2-4-6-15/h2-7,9,17H,8,10-14H2,1H3,(H,20,25)
• InChIKey: DMIFILSBTOJLIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-(5-isoxazolylmethyl)-N-methyl-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.781197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80139047
• LogD (pH = 7.4): 0.40854064
• Log P: 0.5028771
• 摩尔折射率: 98.2672 cm^3
• 极化性: 37.475388 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: 1.35
• LOG S: -1.21
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7