N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 755768
• 分子式: C19H17F2N3O2
• 平均质量: 357.3539864
• 单一同位素质量: 357.12888324
• SMILES: c1(c(c(ccc1F)OC)F)CNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)c1ccc2c(c1)nc(c(n2)C)C)F
• InChI: InChI=1S/C19H17F2N3O2/c1-10-11(2)24-16-8-12(4-6-15(16)23-10)19(25)22-9-13-14(20)5-7-17(26-3)18(13)21/h4-8H,9H2,1-3H3,(H,22,25)
• InChIKey: FSQRWVXULFSQPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.5589485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.488264
• LogD (pH = 7.4): 2.48834
• Log P: 2.4883409
• 摩尔折射率: 92.1171 cm^3
• 极化性: 35.710934 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 3.08
• LOG S: -4.44
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4