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

• ChemBase编号: 368298
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(noc1c1ccccc1)N1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-26-17-9-5-6-15(12-17)13-23-10-11-24(14-18(23)25)20-21-19(27-22-20)16-7-3-2-4-8-16/h2-9,12H,10-11,13-14H2,1H3
• InChIKey: FJQFXKMWTFXCJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.406021
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9765403
• LogD (pH = 7.4): 2.9765415
• Log P: 2.9765415
• 摩尔折射率: 112.9573 cm^3
• 极化性: 38.649754 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.67
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5