methyl 2-(2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamido)acetate

• ChemBase编号: 682519
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(CC(=O)OC)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(CC(=O)OC)C
• InChI: InChI=1S/C19H27N3O5/c1-4-27-16-8-6-5-7-14(16)12-22-10-9-20-19(25)15(22)11-17(23)21(2)13-18(24)26-3/h5-8,15H,4,9-13H2,1-3H3,(H,20,25)
• InChIKey: ZNICTOFUBMQEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamido)acetate
• IUPAC传统名: methyl 2-(2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamido)acetate
• 别名: methyl N-{[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]acetyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 13.993226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63628787
• LogD (pH = 7.4): 0.008838034
• Log P: 0.028210303
• 摩尔折射率: 99.6456 cm^3
• 极化性: 38.968216 Å^3
• 极化表面积: 88.18 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: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -1.19
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6