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

• ChemBase编号: 332009
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: C1(=O)N(CCN(C1C)Cc1nc(no1)CSC)c1ccc(cc1)OC
• Canonical SMILES: CSCc1noc(n1)CN1CCN(C(=O)C1C)c1ccc(cc1)OC
• InChI: InChI=1S/C17H22N4O3S/c1-12-17(22)21(13-4-6-14(23-2)7-5-13)9-8-20(12)10-16-18-15(11-25-3)19-24-16/h4-7,12H,8-11H2,1-3H3
• InChIKey: FYGWHRSFRQFQAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.56272
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9493088
• LogD (pH = 7.4): 1.9654211
• Log P: 1.9656304
• 摩尔折射率: 98.1143 cm^3
• 极化性: 37.366184 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: 2.16
• LOG S: -3.69
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6