[(2,6-difluoro-3-methylphenyl)methyl](methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 618940
• 分子式: C14H17F2N3
• 平均质量: 265.3016864
• 单一同位素质量: 265.139054
• SMILES: c1(c(c(ccc1F)C)F)CN(Cc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1c(F)ccc(c1F)C)Cc1nccn1C
• InChI: InChI=1S/C14H17F2N3/c1-10-4-5-12(15)11(14(10)16)8-18(2)9-13-17-6-7-19(13)3/h4-7H,8-9H2,1-3H3
• InChIKey: YQCBKLHHFFYDMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-difluoro-3-methylphenyl)methyl](methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [(2,6-difluoro-3-methylphenyl)methyl](methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: (2,6-difluoro-3-methylbenzyl)methyl[(1-methyl-1H-imidazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0238435
• LogD (pH = 7.4): 2.5965464
• Log P: 2.6163135
• 摩尔折射率: 71.8658 cm^3
• 极化性: 26.652037 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4