2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 681610
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: c1(nonc1C)CN(C(=O)CC1N(Cc2ccc(cc2)OCC)CCNC1=O)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C20H27N5O4/c1-4-28-16-7-5-15(6-8-16)12-25-10-9-21-20(27)18(25)11-19(26)24(3)13-17-14(2)22-29-23-17/h5-8,18H,4,9-13H2,1-3H3,(H,21,27)
• InChIKey: BYJLFJAPFXVGSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.436843
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.76288867
• LogD (pH = 7.4): -0.09055268
• Log P: -0.06950661
• 摩尔折射率: 107.8444 cm^3
• 极化性: 41.000504 Å^3
• 极化表面积: 100.8 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: 7
• 质子供体: 1
• Log P: 1.7
• LOG S: -0.36
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6