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

• ChemBase编号: 582873
• 分子式: C15H17N5O4
• 平均质量: 331.32658
• 单一同位素质量: 331.12805405
• SMILES: c1(nc(on1)CN1CC(=O)N(c2cc(OC)ccc2)CC1)C(=O)N
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C15H17N5O4/c1-23-11-4-2-3-10(7-11)20-6-5-19(9-13(20)21)8-12-17-15(14(16)22)18-24-12/h2-4,7H,5-6,8-9H2,1H3,(H2,16,22)
• InChIKey: OYWMTFVQGWMXTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.183384
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15142936
• LogD (pH = 7.4): -0.14659902
• Log P: -0.14653239
• 摩尔折射率: 85.2551 cm^3
• 极化性: 31.725973 Å^3
• 极化表面积: 114.79 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: 0.38
• LOG S: -1.94
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 5