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

• ChemBase编号: 687804
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: N1(C(=O)CN(Cc2nc(on2)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)Cc1noc(n1)C
• InChI: InChI=1S/C15H18N4O3/c1-11-16-14(17-22-11)9-18-7-8-19(15(20)10-18)12-3-5-13(21-2)6-4-12/h3-6H,7-10H2,1-2H3
• InChIKey: HWZRTHPZHLLNDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.535038
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8856359
• LogD (pH = 7.4): 0.88936204
• Log P: 0.8894097
• 摩尔折射率: 81.1402 cm^3
• 极化性: 30.557486 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.28
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4