[(2-fluorophenyl)methyl](2-methoxyethyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine

• ChemBase编号: 409808
• 分子式: C15H20FN3O
• 平均质量: 277.3372032
• 单一同位素质量: 277.1590405
• SMILES: n1c(c[nH]c1C)CN(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C15H20FN3O/c1-12-17-9-14(18-12)11-19(7-8-20-2)10-13-5-3-4-6-15(13)16/h3-6,9H,7-8,10-11H2,1-2H3,(H,17,18)
• InChIKey: AJIOMIYTLZQWFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluorophenyl)methyl](2-methoxyethyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine
• IUPAC传统名: [(2-fluorophenyl)methyl](2-methoxyethyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine
• 别名: (2-fluorobenzyl)(2-methoxyethyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 13.442436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4652191
• LogD (pH = 7.4): 1.7043604
• Log P: 1.8209088
• 摩尔折射率: 77.3465 cm^3
• 极化性: 29.577656 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 2.04
• LOG S: -1.96
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7