ethyl 3-(2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)propanoate

• ChemBase编号: 462097
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC(=O)OCC)Cc1c(OC)cccc1
• Canonical SMILES: CCOC(=O)CCNC(=O)CC1C(=O)NCCN1Cc1ccccc1OC
• InChI: InChI=1S/C19H27N3O5/c1-3-27-18(24)8-9-20-17(23)12-15-19(25)21-10-11-22(15)13-14-6-4-5-7-16(14)26-2/h4-7,15H,3,8-13H2,1-2H3,(H,20,23)(H,21,25)
• InChIKey: PQJCSNOBDXSOFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)propanoate
• IUPAC传统名: ethyl 3-(2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)propanoate
• 别名: ethyl N-{[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]acetyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 13.806095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.61061037
• LogD (pH = 7.4): 0.022851141
• Log P: 0.041546974
• 摩尔折射率: 99.4483 cm^3
• 极化性: 38.968372 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.92
• LOG S: -1.44
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7