3,5-difluoro-N-methyl-N-(quinoxalin-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 736888
• 分子式: C16H12F2N4O
• 平均质量: 314.2894864
• 单一同位素质量: 314.09791746
• SMILES: c1(C(=O)N(Cc2nc3c(nc2)cccc3)C)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C16H12F2N4O/c1-22(16(23)15-12(18)6-10(17)7-20-15)9-11-8-19-13-4-2-3-5-14(13)21-11/h2-8H,9H2,1H3
• InChIKey: GSNZQMAJQSFPHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-methyl-N-(quinoxalin-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-methyl-N-(quinoxalin-2-ylmethyl)pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-methyl-N-(2-quinoxalinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8565689
• LogD (pH = 7.4): 1.8565972
• Log P: 1.8565975
• 摩尔折射率: 78.3165 cm^3
• 极化性: 30.63143 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 1.17
• LOG S: -3.02
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3