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

• ChemBase编号: 667657
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(noc1c1ccc(C(=O)OC)cc1)CN1CCN(CC1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1onc(n1)CN1CCN(CC1)C
• InChI: InChI=1S/C16H20N4O3/c1-19-7-9-20(10-8-19)11-14-17-15(23-18-14)12-3-5-13(6-4-12)16(21)22-2/h3-6H,7-11H2,1-2H3
• InChIKey: KSQUMNLWSCJQSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.014008858
• LogD (pH = 7.4): 1.6833041
• Log P: 2.130154
• 摩尔折射率: 97.9045 cm^3
• 极化性: 33.51922 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: 7
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.22
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5