2-(2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)-N-methylacetamide

• ChemBase编号: 730753
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)NC)Cc1c(OC)cccc1
• Canonical SMILES: CNC(=O)CNC(=O)CC1C(=O)NCCN1Cc1ccccc1OC
• InChI: InChI=1S/C17H24N4O4/c1-18-16(23)10-20-15(22)9-13-17(24)19-7-8-21(13)11-12-5-3-4-6-14(12)25-2/h3-6,13H,7-11H2,1-2H3,(H,18,23)(H,19,24)(H,20,22)
• InChIKey: KWSWNMARKKFUBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.855859
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9569161
• LogD (pH = 7.4): -1.3014278
• Log P: -1.2814343
• 摩尔折射率: 91.9501 cm^3
• 极化性: 35.730392 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.26
• LOG S: -1.97
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7