[(2-fluoro-4-methoxyphenyl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase编号: 352915
• 分子式: C16H22FN3O
• 平均质量: 291.3637832
• 单一同位素质量: 291.17469056
• SMILES: n1(c(ncc1)CCCN(Cc1c(cc(cc1)OC)F)C)C
• Canonical SMILES: COc1ccc(c(c1)F)CN(CCCc1nccn1C)C
• InChI: InChI=1S/C16H22FN3O/c1-19(9-4-5-16-18-8-10-20(16)2)12-13-6-7-14(21-3)11-15(13)17/h6-8,10-11H,4-5,9,12H2,1-3H3
• InChIKey: YVILPVLAHDBRPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0908923
• LogD (pH = 7.4): 1.3047479
• Log P: 2.3281927
• 摩尔折射率: 82.5258 cm^3
• 极化性: 31.322348 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.17
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7