1-(2,3-dimethylquinoxalin-6-yl)-3-[2-(2-hydroxyethoxy)ethyl]urea

• ChemBase编号: 461359
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: n1c2c(nc(c1C)C)ccc(c2)NC(=O)NCCOCCO
• Canonical SMILES: OCCOCCNC(=O)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C15H20N4O3/c1-10-11(2)18-14-9-12(3-4-13(14)17-10)19-15(21)16-5-7-22-8-6-20/h3-4,9,20H,5-8H2,1-2H3,(H2,16,19,21)
• InChIKey: LHLXZKFTFNTNFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylquinoxalin-6-yl)-3-[2-(2-hydroxyethoxy)ethyl]urea
• IUPAC传统名: 1-(2,3-dimethylquinoxalin-6-yl)-3-[2-(2-hydroxyethoxy)ethyl]urea
• 别名: N-(2,3-dimethylquinoxalin-6-yl)-N'-[2-(2-hydroxyethoxy)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.260241
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.04764686
• LogD (pH = 7.4): -0.047421366
• Log P: -0.047417913
• 摩尔折射率: 82.4056 cm^3
• 极化性: 32.436947 Å^3
• 极化表面积: 96.37 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: 5
• 质子供体: 3
• Log P: 1.36
• LOG S: -2.58
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 6