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

• ChemBase编号: 630165
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: N1(C(=O)CN(C(C1)C)Cc1nc(no1)CCOC)c1cc(Cl)ccc1
• Canonical SMILES: COCCc1noc(n1)CN1CC(=O)N(CC1C)c1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN4O3/c1-12-9-22(14-5-3-4-13(18)8-14)17(23)11-21(12)10-16-19-15(20-25-16)6-7-24-2/h3-5,8,12H,6-7,9-11H2,1-2H3
• InChIKey: FQKNKCJPYDEVJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-methylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-methylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-{[3-(2-methoxyethyl)-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): 1.9953735
• LogD (pH = 7.4): 2.0210497
• Log P: 2.021387
• 摩尔折射率: 95.0534 cm^3
• 极化性: 36.15314 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: 2.44
• LOG S: -3.94
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6