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

• ChemBase编号: 459903
• 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(Cc2cc(c(cc2)OC)C)CCNC1=O)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C20H27N5O4/c1-13-9-15(5-6-18(13)28-4)11-25-8-7-21-20(27)17(25)10-19(26)24(3)12-16-14(2)22-29-23-16/h5-6,9,17H,7-8,10-12H2,1-4H3,(H,21,27)
• InChIKey: VEXIYUGRLFPSML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)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-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-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: 13.521477
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6950909
• LogD (pH = 7.4): 0.060248498
• Log P: 0.08710683
• 摩尔折射率: 108.137 cm^3
• 极化性: 40.92721 Å^3
• 极化表面积: 100.8 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: 7
• 质子供体: 1
• Log P: 1.67
• LOG S: -0.51
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6