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

• ChemBase编号: 587271
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1c(noc1C(C)C)N1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)c1noc(n1)C(C)C
• InChI: InChI=1S/C20H30N4O3/c1-14(2)19-21-20(22-27-19)24-9-8-23(17(13-24)7-10-25)12-16-5-6-18(26-4)15(3)11-16/h5-6,11,14,17,25H,7-10,12-13H2,1-4H3
• InChIKey: FSXNOBGKVFEPPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)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-3-methylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1-(4-methoxy-3-methylbenzyl)-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): 1.5076144
• LogD (pH = 7.4): 2.967771
• Log P: 3.161656
• 摩尔折射率: 107.6858 cm^3
• 极化性: 40.209625 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: 1.49
• LOG S: -2.19
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 7