2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 784800
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(CC(=C)C)CC
• InChI: InChI=1S/C21H31N3O3/c1-5-23(14-16(3)4)20(25)13-18-21(26)22-11-12-24(18)15-17-9-7-8-10-19(17)27-6-2/h7-10,18H,3,5-6,11-15H2,1-2,4H3,(H,22,26)
• InChIKey: IJBRMCSGLNTOJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.301554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1113178
• LogD (pH = 7.4): 1.7185202
• Log P: 1.735752
• 摩尔折射率: 106.9852 cm^3
• 极化性: 41.597237 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -1.69
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6