[(2,3-difluoro-4-methylphenyl)methyl](methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 561973
• 分子式: C14H17F2N3
• 平均质量: 265.3016864
• 单一同位素质量: 265.139054
• SMILES: c1(n(ccn1)C)CN(Cc1c(c(c(cc1)C)F)F)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C14H17F2N3/c1-10-4-5-11(14(16)13(10)15)8-18(2)9-12-17-6-7-19(12)3/h4-7H,8-9H2,1-3H3
• InChIKey: KIOKRMLRIDNQAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-difluoro-4-methylphenyl)methyl](methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [(2,3-difluoro-4-methylphenyl)methyl](methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: (2,3-difluoro-4-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): 1.9340658
• LogD (pH = 7.4): 2.5919983
• Log P: 2.6163135
• 摩尔折射率: 71.8658 cm^3
• 极化性: 26.650396 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: 2.42
• LOG S: -2.19
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4