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

• ChemBase编号: 742216
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C20H27N5O4/c1-4-28-16-7-5-15(6-8-16)12-25-10-9-21-20(27)17(25)11-19(26)24(3)13-18-23-22-14(2)29-18/h5-8,17H,4,9-13H2,1-3H3,(H,21,27)
• InChIKey: GULIYTIOHSHKOO-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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 0.03
• LOG S: -0.3

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.294553
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3825425
• LogD (pH = 7.4): -0.7143175
• Log P: -0.69352305
• 摩尔折射率: 108.0978 cm^3
• 极化性: 40.99678 Å^3
• 极化表面积: 100.8 Å^2