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

• ChemBase编号: 514776
• 分子式: C15H20FN3O
• 平均质量: 277.3372032
• 单一同位素质量: 277.1590405
• SMILES: c1(n(ccn1)CC)CN(Cc1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(ccc1F)CN(Cc1nccn1CC)C
• InChI: InChI=1S/C15H20FN3O/c1-4-19-8-7-17-15(19)11-18(2)10-12-5-6-13(16)14(9-12)20-3/h5-9H,4,10-11H2,1-3H3
• InChIKey: ZLZNWMBJUUQIMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.206436
• LogD (pH = 7.4): 2.106959
• Log P: 2.1593268
• 摩尔折射率: 77.82 cm^3
• 极化性: 29.558718 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.26
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6