[(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 320912
• 分子式: C15H20FN3O2
• 平均质量: 293.3366032
• 单一同位素质量: 293.15395512
• SMILES: n1c([nH]cc1C)CN(Cc1c(cc(c(c1)OC)OC)F)C
• Canonical SMILES: COc1cc(CN(Cc2[nH]cc(n2)C)C)c(cc1OC)F
• InChI: InChI=1S/C15H20FN3O2/c1-10-7-17-15(18-10)9-19(2)8-11-5-13(20-3)14(21-4)6-12(11)16/h5-7H,8-9H2,1-4H3,(H,17,18)
• InChIKey: YMIZOXSQKQEDQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: (2-fluoro-4,5-dimethoxybenzyl)methyl[(4-methyl-1H-imidazol-2-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.010586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8064251
• LogD (pH = 7.4): 1.5275422
• Log P: 1.5525417
• 摩尔折射率: 79.2294 cm^3
• 极化性: 30.263203 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.11
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6