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

• ChemBase编号: 371626
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(noc1CN1CCN(c2ccc(C(=O)OC)cc2)CC1)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-27-21(26)17-7-9-18(10-8-17)25-13-11-24(12-14-25)15-19-22-20(23-28-19)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
• InChIKey: WBSZHRPZBLDCIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2128773
• LogD (pH = 7.4): 4.0887027
• Log P: 4.126418
• 摩尔折射率: 118.5288 cm^3
• 极化性: 40.871067 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: 3.04
• LOG S: -3.46
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5