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

• ChemBase编号: 684903
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(CC(C)C)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(CC(C)C)C
• InChI: InChI=1S/C20H31N3O3/c1-5-26-18-9-7-6-8-16(18)14-23-11-10-21-20(25)17(23)12-19(24)22(4)13-15(2)3/h6-9,15,17H,5,10-14H2,1-4H3,(H,21,25)
• InChIKey: ZESLJMPONMVAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2-methylpropyl)acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-isobutyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.293942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.00637
• LogD (pH = 7.4): 1.6304756
• Log P: 1.6486361
• 摩尔折射率: 102.5361 cm^3
• 极化性: 39.99833 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.77
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8