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

• ChemBase编号: 660722
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C20H27N5O4/c1-4-28-17-8-6-5-7-15(17)12-25-10-9-21-20(27)16(25)11-19(26)24(3)13-18-23-22-14(2)29-18/h5-8,16H,4,9-13H2,1-3H3,(H,21,27)
• InChIKey: QARPSEZYXOSHRT-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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.4763775
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.224738
• LogD (pH = 7.4): -0.70645857
• Log P: -0.69352305
• 摩尔折射率: 108.0978 cm^3
• 极化性: 40.997017 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: 0.03
• LOG S: -1.41
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6