3-{[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 460783
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: c1(nc(no1)CN1CC(=O)N(c2c(OC)cccc2)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCN(C(=O)C1)c1ccccc1OC
• InChI: InChI=1S/C16H19N5O4/c1-17-15(23)16-18-13(19-25-16)9-20-7-8-21(14(22)10-20)11-5-3-4-6-12(11)24-2/h3-6H,7-10H2,1-2H3,(H,17,23)
• InChIKey: HRMDJYXGCHRKEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[4-(2-methoxyphenyl)-3-oxo-1-piperazinyl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.611387
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08838667
• LogD (pH = 7.4): 0.089021675
• Log P: 0.08905448
• 摩尔折射率: 90.1518 cm^3
• 极化性: 33.552628 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.47
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5