N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 616453
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: n1c([nH]c2c1ccc(c2)F)CCNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C20H18FN5O/c1-11-12(2)24-17-9-13(3-5-15(17)23-11)20(27)22-8-7-19-25-16-6-4-14(21)10-18(16)26-19/h3-6,9-10H,7-8H2,1-2H3,(H,22,27)(H,25,26)
• InChIKey: UGWHXRGALDVVNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.404638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8330538
• LogD (pH = 7.4): 2.0949461
• Log P: 2.0997474
• 摩尔折射率: 98.3744 cm^3
• 极化性: 39.655376 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -5.26
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4