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

• ChemBase编号: 362028
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1c(noc1C)CN1CCN(CCC(c2oc(cc2)C)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C17H26N4O2/c1-13(16-5-4-14(2)22-16)6-7-20-8-10-21(11-9-20)12-17-18-15(3)23-19-17/h4-5,13H,6-12H2,1-3H3
• InChIKey: VFZKCZXNLDPEKJ-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-[3-(5-methylfuran-2-yl)butyl]piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[3-(5-methylfuran-2-yl)butyl]piperazine
• 别名: 1-[3-(5-methyl-2-furyl)butyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24344654
• LogD (pH = 7.4): 1.5078483
• Log P: 2.0988066
• 摩尔折射率: 91.3531 cm^3
• 极化性: 34.252937 Å^3
• 极化表面积: 58.54 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: 0
• Log P: 1.9
• LOG S: -2.14
• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 6