2,3-dimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]quinoxaline-6-carboxamide

• ChemBase编号: 404878
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: C1(=O)N(CCNC(=O)c2cc3nc(c(nc3cc2)C)C)CCO1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C16H18N4O3/c1-10-11(2)19-14-9-12(3-4-13(14)18-10)15(21)17-5-6-20-7-8-23-16(20)22/h3-4,9H,5-8H2,1-2H3,(H,17,21)
• InChIKey: MOTSVTMEGIGOGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.796277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32936308
• LogD (pH = 7.4): 0.32943913
• Log P: 0.32944012
• 摩尔折射率: 82.5534 cm^3
• 极化性: 32.80939 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.01
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4