methyl(quinoxalin-2-ylmethyl)[(2,3,4-trifluorophenyl)methyl]amine

• ChemBase编号: 670957
• 分子式: C17H14F3N3
• 平均质量: 317.3083696
• 单一同位素质量: 317.11398212
• SMILES: c1(c(c(CN(Cc2nc3c(nc2)cccc3)C)ccc1F)F)F
• Canonical SMILES: CN(Cc1ccc(c(c1F)F)F)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C17H14F3N3/c1-23(9-11-6-7-13(18)17(20)16(11)19)10-12-8-21-14-4-2-3-5-15(14)22-12/h2-8H,9-10H2,1H3
• InChIKey: RYFUOWYTWHULPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(quinoxalin-2-ylmethyl)[(2,3,4-trifluorophenyl)methyl]amine
• IUPAC传统名: methyl(quinoxalin-2-ylmethyl)[(2,3,4-trifluorophenyl)methyl]amine
• 别名: N-methyl-1-quinoxalin-2-yl-N-(2,3,4-trifluorobenzyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.107235
• LogD (pH = 7.4): 3.4673133
• Log P: 3.474526
• 摩尔折射率: 80.7327 cm^3
• 极化性: 31.671406 Å^3
• 极化表面积: 29.02 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: 2.94
• LOG S: -3.02
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4