1-(3,5-dimethylphenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-2-one

• ChemBase编号: 509153
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c(N2CC(=O)N(c3cc(cc(c3)C)C)CC2)onc1c1ccccc1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-14-10-15(2)12-17(11-14)24-9-8-23(13-18(24)25)20-21-19(22-26-20)16-6-4-3-5-7-16/h3-7,10-12H,8-9,13H2,1-2H3
• InChIKey: WAMYRGHQKJMKOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278239
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7203016
• LogD (pH = 7.4): 4.720303
• Log P: 4.720303
• 摩尔折射率: 111.5783 cm^3
• 极化性: 37.802425 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.43
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3