[(4-chloro-3-fluorophenyl)methyl](methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 552636
• 分子式: C14H17ClFN3
• 平均质量: 281.7562832
• 单一同位素质量: 281.10950346
• SMILES: n1(c(ncc1)C)CCN(Cc1cc(c(cc1)Cl)F)C
• Canonical SMILES: CN(Cc1ccc(c(c1)F)Cl)CCn1ccnc1C
• InChI: InChI=1S/C14H17ClFN3/c1-11-17-5-6-19(11)8-7-18(2)10-12-3-4-13(15)14(16)9-12/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: OZKZHFAHRJMAFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-3-fluorophenyl)methyl](methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: [(4-chloro-3-fluorophenyl)methyl](methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• 别名: (4-chloro-3-fluorobenzyl)methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.55771685
• LogD (pH = 7.4): 1.7277972
• Log P: 2.6913807
• 摩尔折射率: 76.0031 cm^3
• 极化性: 28.871496 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: 2.79
• LOG S: -2.63
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5