[2-(2,4-difluorophenyl)ethyl](ethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 789594
• 分子式: C15H19F2N3
• 平均质量: 279.3282664
• 单一同位素质量: 279.15470406
• SMILES: c1(n(ccn1)C)CN(CCc1c(cc(cc1)F)F)CC
• Canonical SMILES: CCN(Cc1nccn1C)CCc1ccc(cc1F)F
• InChI: InChI=1S/C15H19F2N3/c1-3-20(11-15-18-7-9-19(15)2)8-6-12-4-5-13(16)10-14(12)17/h4-5,7,9-10H,3,6,8,11H2,1-2H3
• InChIKey: MVPQUYIFVHSDOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,4-difluorophenyl)ethyl](ethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [2-(2,4-difluorophenyl)ethyl](ethyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: 2-(2,4-difluorophenyl)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9035598
• LogD (pH = 7.4): 2.4179451
• Log P: 2.748361
• 摩尔折射率: 76.3282 cm^3
• 极化性: 28.487474 Å^3
• 极化表面积: 21.06 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.87
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5