{[2-(difluoromethoxy)phenyl]methyl}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 421706
• 分子式: C14H17F2N3O
• 平均质量: 281.3010864
• 单一同位素质量: 281.13396862
• SMILES: c1(n(ccn1)C)CN(Cc1c(OC(F)F)cccc1)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C14H17F2N3O/c1-18(10-13-17-7-8-19(13)2)9-11-5-3-4-6-12(11)20-14(15)16/h3-8,14H,9-10H2,1-2H3
• InChIKey: SUHXYKCDEZCTOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(difluoromethoxy)phenyl]methyl}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[2-(difluoromethoxy)phenyl]methyl}(methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: 1-[2-(difluoromethoxy)phenyl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7752558
• LogD (pH = 7.4): 2.5494182
• Log P: 2.5865753
• 摩尔折射率: 72.8639 cm^3
• 极化性: 27.507362 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: 2.04
• LOG S: -1.99
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6