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

• ChemBase编号: 635623
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: n1c(noc1CN1CCN(Cc2n(ccn2)C)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H24N6O3/c1-24-8-7-21-17(24)13-25-9-11-26(12-10-25)14-18-22-19(23-29-18)15-3-5-16(6-4-15)20(27)28-2/h3-8H,9-14H2,1-2H3
• InChIKey: ZLWCSDRSZAHSDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6564856
• LogD (pH = 7.4): 2.0430772
• Log P: 2.1020412
• 摩尔折射率: 119.8214 cm^3
• 极化性: 41.692688 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.42
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 6