2-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 674411
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(oc(nn1)CC)N1CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)c1nnc(o1)CC
• InChI: InChI=1S/C15H22N4O3/c1-2-14-16-17-15(22-14)19-6-5-18(13(10-19)3-7-20)9-12-4-8-21-11-12/h4,8,11,13,20H,2-3,5-7,9-10H2,1H3
• InChIKey: YSQDWCIPQCVODD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-(3-furylmethyl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58652306
• LogD (pH = 7.4): 0.6189094
• Log P: 0.712043
• 摩尔折射率: 83.9571 cm^3
• 极化性: 31.004072 Å^3
• 极化表面积: 78.77 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: 1
• Log P: -0.07
• LOG S: -1.17
• 极化表面积: 78.77 Å^2
• 可自由旋转的化学键: 6