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

• ChemBase编号: 566148
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1c(noc1CN1C(CN(CC1)c1ccccc1)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCN(CC1C)c1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-16-14-26(19-6-4-3-5-7-19)13-12-25(16)15-20-23-21(24-29-20)17-8-10-18(11-9-17)22(27)28-2/h3-11,16H,12-15H2,1-2H3
• InChIKey: HIWHIAHBJBFMGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2580218
• LogD (pH = 7.4): 4.4478536
• Log P: 4.5369124
• 摩尔折射率: 122.9476 cm^3
• 极化性: 42.716553 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: 3.26
• LOG S: -3.86
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5