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

• ChemBase编号: 672928
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: N1(C(=O)CN(C(C1)C)Cc1nc(no1)COC)c1cc(Cl)ccc1
• Canonical SMILES: COCc1noc(n1)CN1CC(=O)N(CC1C)c1cccc(c1)Cl
• InChI: InChI=1S/C16H19ClN4O3/c1-11-7-21(13-5-3-4-12(17)6-13)16(22)9-20(11)8-15-18-14(10-23-2)19-24-15/h3-6,11H,7-10H2,1-2H3
• InChIKey: CEEQAGUZMXKVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-methylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-methylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.516108
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8117379
• LogD (pH = 7.4): 1.830364
• Log P: 1.8306067
• 摩尔折射率: 90.354 cm^3
• 极化性: 34.397293 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.7
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5