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

• ChemBase编号: 766413
• 分子式: C14H18FN3O
• 平均质量: 263.3106232
• 单一同位素质量: 263.14339043
• SMILES: n1c([nH]cc1C)CN(Cc1cc(c(cc1)OC)F)C
• Canonical SMILES: COc1ccc(cc1F)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C14H18FN3O/c1-10-7-16-14(17-10)9-18(2)8-11-4-5-13(19-3)12(15)6-11/h4-7H,8-9H2,1-3H3,(H,16,17)
• InChIKey: JOCIJCYTXUBHLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6672346
• LogD (pH = 7.4): 1.6538126
• Log P: 1.710213
• 摩尔折射率: 72.7662 cm^3
• 极化性: 27.726192 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 2.08
• LOG S: -1.89
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5