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

• ChemBase编号: 859961
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1c(noc1CN1CC(N(CC1)C)c1ccccc1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C22H24N4O3/c1-25-12-13-26(14-19(25)16-6-4-3-5-7-16)15-20-23-21(24-29-20)17-8-10-18(11-9-17)22(27)28-2/h3-11,19H,12-15H2,1-2H3
• InChIKey: IDPMMQACHPQOHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoate
• IUPAC传统名: methyl 4-{5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoate
• 别名: methyl 4-{5-[(4-methyl-3-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): 1.7197288
• LogD (pH = 7.4): 3.433813
• Log P: 3.9167051
• 摩尔折射率: 122.3131 cm^3
• 极化性: 43.099083 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: 7
• 质子供体: 0
• Log P: 3.59
• LOG S: -2.33
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5