2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 789393
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: n1c(noc1C(C)C)N1CC(N(Cc2c(c(c(cc2)OC)C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)c1noc(n1)C(C)C
• InChI: InChI=1S/C21H32N4O3/c1-14(2)20-22-21(23-28-20)25-10-9-24(18(13-25)8-11-26)12-17-6-7-19(27-5)16(4)15(17)3/h6-7,14,18,26H,8-13H2,1-5H3
• InChIKey: UBTZSEVITBSTTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7745513
• LogD (pH = 7.4): 3.3711476
• Log P: 3.6750772
• 摩尔折射率: 112.727 cm^3
• 极化性: 41.97177 Å^3
• 极化表面积: 74.86 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: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.69
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 7