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

• ChemBase编号: 502344
• 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(Cc2c(OCC)cccc2)CCNC1=O)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C20H27N5O4/c1-4-28-18-8-6-5-7-15(18)12-25-10-9-21-20(27)17(25)11-19(26)24(3)13-16-14(2)22-29-23-16/h5-8,17H,4,9-13H2,1-3H3,(H,21,27)
• InChIKey: ZTKILRWVXUUZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-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-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-[1-(2-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: 13.614726
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.60445184
• LogD (pH = 7.4): -0.08259545
• Log P: -0.06950661
• 摩尔折射率: 107.8444 cm^3
• 极化性: 41.00074 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: -1.16
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6