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

• ChemBase编号: 406515
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c(noc1CN1CC(N(Cc2oc(cc2)C)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-16-7-8-19(27-16)14-25-11-10-24(13-18(25)9-12-26)15-20-22-21(23-28-20)17-5-3-2-4-6-17/h2-8,18,26H,9-15H2,1H3
• InChIKey: DWLSBENWYUWAKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6326112
• LogD (pH = 7.4): 2.190837
• Log P: 2.4544673
• 摩尔折射率: 118.9861 cm^3
• 极化性: 41.611378 Å^3
• 极化表面积: 78.77 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: 7
• 质子供体: 1
• Log P: 2.9
• LOG S: -2.16
• 极化表面积: 78.77 Å^2
• 可自由旋转的化学键: 7