N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}quinoxaline-5-carboxamide

• ChemBase编号: 678926
• 分子式: C18H14F3N3O
• 平均质量: 345.3184696
• 单一同位素质量: 345.10889674
• SMILES: c1(C(=O)N(Cc2c(C(F)(F)F)cccc2)C)c2nccnc2ccc1
• Canonical SMILES: CN(C(=O)c1cccc2c1nccn2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H14F3N3O/c1-24(11-12-5-2-3-7-14(12)18(19,20)21)17(25)13-6-4-8-15-16(13)23-10-9-22-15/h2-10H,11H2,1H3
• InChIKey: IGHFSMSXYMHXDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}quinoxaline-5-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}quinoxaline-5-carboxamide
• 别名: N-methyl-N-[2-(trifluoromethyl)benzyl]quinoxaline-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1993887
• LogD (pH = 7.4): 3.1993923
• Log P: 3.1993923
• 摩尔折射率: 86.9085 cm^3
• 极化性: 33.142017 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.66
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4