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

• ChemBase编号: 743887
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: c1(nc(on1)CN1C(C(=O)N(CC1)C)CCCC)C(=O)NC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1onc(n1)C(=O)NC
• InChI: InChI=1S/C14H23N5O3/c1-4-5-6-10-14(21)18(3)7-8-19(10)9-11-16-12(17-22-11)13(20)15-2/h10H,4-9H2,1-3H3,(H,15,20)
• InChIKey: SVRYWRTZBPTKSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.636022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44306082
• LogD (pH = 7.4): 0.49109545
• Log P: 0.4917459
• 摩尔折射率: 82.1309 cm^3
• 极化性: 30.646479 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.26
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6