1-{4-[2-(quinoxalin-2-yloxy)hex-5-en-1-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 524610
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)C)CCN(CC(Oc2nc3c(nc2)cccc3)CCC=C)CC1
• Canonical SMILES: C=CCCC(Oc1cnc2c(n1)cccc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H26N4O2/c1-3-4-7-17(15-23-10-12-24(13-11-23)16(2)25)26-20-14-21-18-8-5-6-9-19(18)22-20/h3,5-6,8-9,14,17H,1,4,7,10-13,15H2,2H3
• InChIKey: WBWAOTLJGPJXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(quinoxalin-2-yloxy)hex-5-en-1-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-(quinoxalin-2-yloxy)hex-5-en-1-yl]piperazin-1-yl}ethanone
• 别名: 2-({1-[(4-acetylpiperazin-1-yl)methyl]pent-4-en-1-yl}oxy)quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.776286
• LogD (pH = 7.4): 2.1861868
• Log P: 2.3527699
• 摩尔折射率: 100.7564 cm^3
• 极化性: 40.607796 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.42
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7