5-{[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 601272
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(nc(on1)CN1CC(N(Cc2ccccc2)CC1)CCO)C(=O)N
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C17H23N5O3/c18-16(24)17-19-15(25-20-17)12-21-7-8-22(14(11-21)6-9-23)10-13-4-2-1-3-5-13/h1-5,14,23H,6-12H2,(H2,18,24)
• InChIKey: DVPGCZGNDVJPPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.183336
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8701063
• LogD (pH = 7.4): -0.14565587
• Log P: 0.36306468
• 摩尔折射率: 94.7737 cm^3
• 极化性: 35.589005 Å^3
• 极化表面积: 108.72 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: 2
• Log P: -0.46
• LOG S: -2.64
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 7