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

• ChemBase编号: 617587
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C1(=O)N(CCN(C1C)Cc1nc(on1)COC)c1ccc(cc1)OC
• Canonical SMILES: COCc1onc(n1)CN1CCN(C(=O)C1C)c1ccc(cc1)OC
• InChI: InChI=1S/C17H22N4O4/c1-12-17(22)21(13-4-6-14(24-3)7-5-13)9-8-20(12)10-15-18-16(11-23-2)25-19-15/h4-7,12H,8-11H2,1-3H3
• InChIKey: VKFMDSHXGRXPDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-{[5-(methoxymethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1801854
• LogD (pH = 7.4): 1.1842833
• Log P: 1.1843357
• 摩尔折射率: 92.0875 cm^3
• 极化性: 35.021492 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.89
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6