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

• ChemBase编号: 722476
• 分子式: C14H17F2N3O
• 平均质量: 281.3010864
• 单一同位素质量: 281.13396862
• SMILES: c1(n(ccn1)C)CN(Cc1c(c(c(cc1)F)OC)F)C
• Canonical SMILES: COc1c(F)ccc(c1F)CN(Cc1nccn1C)C
• InChI: InChI=1S/C14H17F2N3O/c1-18(9-12-17-6-7-19(12)2)8-10-4-5-11(15)14(20-3)13(10)16/h4-7H,8-9H2,1-3H3
• InChIKey: ZGPQEESBTKDYIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-difluoro-3-methoxyphenyl)methyl](methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [(2,4-difluoro-3-methoxyphenyl)methyl](methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: (2,4-difluoro-3-methoxybenzyl)methyl[(1-methyl-1H-imidazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2991899
• LogD (pH = 7.4): 1.9228487
• Log P: 1.9452208
• 摩尔折射率: 73.2878 cm^3
• 极化性: 27.442755 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -1.87
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5