N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 637143
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: C(=O)(N(Cc1c(F)cccc1)CCOC)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)nc(c(n2)C)C)Cc1ccccc1F
• InChI: InChI=1S/C21H22FN3O2/c1-14-15(2)24-20-12-16(8-9-19(20)23-14)21(26)25(10-11-27-3)13-17-6-4-5-7-18(17)22/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: WSIQHJALCUOXGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-(2-fluorobenzyl)-N-(2-methoxyethyl)-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6799352
• LogD (pH = 7.4): 2.6800098
• Log P: 2.6800108
• 摩尔折射率: 101.3777 cm^3
• 极化性: 39.71271 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.88
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6