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

• ChemBase编号: 414147
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: c1(n(ccn1)CCOC)CN(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(Cc1nccn1CCOC)Cc1ccccc1F
• InChI: InChI=1S/C17H24FN3O2/c1-22-11-9-20(13-15-5-3-4-6-16(15)18)14-17-19-7-8-21(17)10-12-23-2/h3-8H,9-14H2,1-2H3
• InChIKey: RHMYOBFHXKSDQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.184953
• LogD (pH = 7.4): 1.8426929
• Log P: 1.8662391
• 摩尔折射率: 88.6952 cm^3
• 极化性: 33.959988 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -1.88
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 10