[(2-chloro-5-fluorophenyl)methyl](ethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 711433
• 分子式: C14H17ClFN3
• 平均质量: 281.7562832
• 单一同位素质量: 281.10950346
• SMILES: c1(n(ccn1)C)CN(Cc1c(ccc(c1)F)Cl)CC
• Canonical SMILES: CCN(Cc1nccn1C)Cc1cc(F)ccc1Cl
• InChI: InChI=1S/C14H17ClFN3/c1-3-19(10-14-17-6-7-18(14)2)9-11-8-12(16)4-5-13(11)15/h4-8H,3,9-10H2,1-2H3
• InChIKey: KYGIAZNHLJJZSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-5-fluorophenyl)methyl](ethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [(2-chloro-5-fluorophenyl)methyl](ethyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: (2-chloro-5-fluorobenzyl)ethyl[(1-methyl-1H-imidazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2173114
• LogD (pH = 7.4): 2.8955052
• Log P: 2.9210427
• 摩尔折射率: 76.1616 cm^3
• 极化性: 28.918432 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.87
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5