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

• ChemBase编号: 451542
• 分子式: C15H16ClN5O3
• 平均质量: 349.77224
• 单一同位素质量: 349.09416708
• SMILES: c1(nc(on1)CN1CC(=O)N(CC1C)c1cc(Cl)ccc1)C(=O)N
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C15H16ClN5O3/c1-9-6-21(11-4-2-3-10(16)5-11)13(22)8-20(9)7-12-18-15(14(17)23)19-24-12/h2-5,9H,6-8H2,1H3,(H2,17,23)
• InChIKey: LZUGVZSECPOVOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1833725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0166072
• LogD (pH = 7.4): 1.0241328
• Log P: 1.0242344
• 摩尔折射率: 88.0155 cm^3
• 极化性: 32.93611 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.06
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4