1-(4-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 497534
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: c1(scc(c1)CN(Cc1nc2c(nc1)cccc2)C)C(=O)C
• Canonical SMILES: CN(Cc1cnc2c(n1)cccc2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H17N3OS/c1-12(21)17-7-13(11-22-17)9-20(2)10-14-8-18-15-5-3-4-6-16(15)19-14/h3-8,11H,9-10H2,1-2H3
• InChIKey: DYJAQQYSMVUJOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1376708
• LogD (pH = 7.4): 2.5093856
• Log P: 2.516949
• 摩尔折射率: 87.3762 cm^3
• 极化性: 35.10426 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.14
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5