N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 613725
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NC(c1cc(c(cc1)O)F)C)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NC(c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C19H18FN3O2/c1-10-11(2)22-17-9-14(4-6-16(17)21-10)19(25)23-12(3)13-5-7-18(24)15(20)8-13/h4-9,12,24H,1-3H3,(H,23,25)
• InChIKey: XLYNIDGRNPCXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.395261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.615695
• LogD (pH = 7.4): 2.574823
• Log P: 2.61632
• 摩尔折射率: 91.8372 cm^3
• 极化性: 35.944836 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.51
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3