5-methyl-1-phenyl-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-2-one

• ChemBase编号: 748961
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c(noc1c1ccccc1)CN1CC(=O)N(CC1C)c1ccccc1
• Canonical SMILES: CC1CN(C(=O)CN1Cc1noc(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-15-12-24(17-10-6-3-7-11-17)19(25)14-23(15)13-18-21-20(26-22-18)16-8-4-2-5-9-16/h2-11,15H,12-14H2,1H3
• InChIKey: WNKFCURCHCZWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-phenyl-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-2-one
• IUPAC传统名: 5-methyl-1-phenyl-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-2-one
• 别名: 5-methyl-1-phenyl-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-piperazinone

理论计算性质

Provided by Chembridge

• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.06

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.519917
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.318404
• LogD (pH = 7.4): 3.3390582
• Log P: 3.339328
• 摩尔折射率: 109.7567 cm^3
• 极化性: 38.351643 Å^3
• 极化表面积: 62.47 Å^2