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

• ChemBase编号: 402801
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c(noc1C)CN1CCN(Cc2c(c3oc(cc3)C)cccc2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C20H24N4O2/c1-15-7-8-19(25-15)18-6-4-3-5-17(18)13-23-9-11-24(12-10-23)14-20-21-16(2)26-22-20/h3-8H,9-14H2,1-2H3
• InChIKey: VCQFGOFTQWSNTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperazine
• 别名: 1-[2-(5-methyl-2-furyl)benzyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子供体: 0
• LogD (pH = 5.5): 0.62219155
• LogD (pH = 7.4): 2.3382952
• Log P: 2.8262613
• 摩尔折射率: 102.5077 cm^3
• 极化性: 39.743744 Å^3
• 极化表面积: 58.54 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.88
• 极化表面积: 58.54 Å^2