N-[1-(3,5-difluorophenyl)cyclopropyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 791921
• 分子式: C20H17F2N3O
• 平均质量: 353.3652864
• 单一同位素质量: 353.13396862
• SMILES: C1(NC(=O)c2cc3nc(c(nc3cc2)C)C)(c2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(F)cc(c1)C1(CC1)NC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C20H17F2N3O/c1-11-12(2)24-18-7-13(3-4-17(18)23-11)19(26)25-20(5-6-20)14-8-15(21)10-16(22)9-14/h3-4,7-10H,5-6H2,1-2H3,(H,25,26)
• InChIKey: YUYZSMGRPSMHEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)cyclopropyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)cyclopropyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[1-(3,5-difluorophenyl)cyclopropyl]-2,3-dimethylquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.595766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0352688
• LogD (pH = 7.4): 3.0353441
• Log P: 3.0353453
• 摩尔折射率: 92.7547 cm^3
• 极化性: 36.121555 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.36
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3