2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-methylacetamide

• ChemBase编号: 643110
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1OCC)C
• InChI: InChI=1S/C18H27N3O4/c1-3-25-16-7-5-4-6-14(16)13-21-9-8-19-18(24)15(21)12-17(23)20(2)10-11-22/h4-7,15,22H,3,8-13H2,1-2H3,(H,19,24)
• InChIKey: LJXOOJZQHNLGBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: -0.63
• LOG S: -2.52
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.9280351
• LogD (pH = 7.4): -0.30393076
• Log P: -0.28576908
• 摩尔折射率: 95.0842 cm^3
• 极化性: 36.95679 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.096611
• 质子受体: 5
• 质子供体: 2