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

• ChemBase编号: 328958
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: n1c(onc1CN1C(C(=O)N(CC1)c1ccc(cc1)OC)C)c1occc1
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C19H20N4O4/c1-13-19(24)23(14-5-7-15(25-2)8-6-14)10-9-22(13)12-17-20-18(27-21-17)16-4-3-11-26-16/h3-8,11,13H,9-10,12H2,1-2H3
• InChIKey: OGIPCPSVPIGFGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-{[5-(2-furyl)-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): 2.3004076
• LogD (pH = 7.4): 2.3126824
• Log P: 2.3128412
• 摩尔折射率: 108.6859 cm^3
• 极化性: 37.78651 Å^3
• 极化表面积: 84.84 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: 7
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.02
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 5