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

• ChemBase编号: 409153
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)CC1N(CCNC1=O)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-2-16-12-17(27-23-16)14-22-19(25)13-18-20(26)21-9-11-24(18)10-8-15-6-4-3-5-7-15/h3-7,12,18H,2,8-11,13-14H2,1H3,(H,21,26)(H,22,25)
• InChIKey: RUPKOMVEZIKRLT-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-phenylethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.35261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16018477
• LogD (pH = 7.4): 1.0233705
• Log P: 1.111107
• 摩尔折射率: 102.5889 cm^3
• 极化性: 39.23359 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: 1.97
• LOG S: -2.17
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7