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

• ChemBase编号: 654939
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C1(=O)N(CCN(C1C)Cc1nc(on1)CC(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H26N4O3/c1-13(2)11-18-20-17(21-26-18)12-22-9-10-23(19(24)14(22)3)15-5-7-16(25-4)8-6-15/h5-8,13-14H,9-12H2,1-4H3
• InChIKey: HYXYUOOEUKIGKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.563313
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7851365
• LogD (pH = 7.4): 2.7909706
• Log P: 2.7910454
• 摩尔折射率: 99.4106 cm^3
• 极化性: 37.89487 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.32
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6