7-fluoro-3-({[2-(2-methoxyphenyl)ethyl]amino}methyl)-N,N-dimethylquinolin-2-amine

• ChemBase编号: 459649
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: n1c(c(cc2c1cc(cc2)F)CNCCc1c(OC)cccc1)N(C)C
• Canonical SMILES: COc1ccccc1CCNCc1cc2ccc(cc2nc1N(C)C)F
• InChI: InChI=1S/C21H24FN3O/c1-25(2)21-17(12-16-8-9-18(22)13-19(16)24-21)14-23-11-10-15-6-4-5-7-20(15)26-3/h4-9,12-13,23H,10-11,14H2,1-3H3
• InChIKey: UTTIGYLELZDLRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-({[2-(2-methoxyphenyl)ethyl]amino}methyl)-N,N-dimethylquinolin-2-amine
• IUPAC传统名: 7-fluoro-3-({[2-(2-methoxyphenyl)ethyl]amino}methyl)-N,N-dimethylquinolin-2-amine
• 别名: 7-fluoro-3-({[2-(2-methoxyphenyl)ethyl]amino}methyl)-N,N-dimethyl-2-quinolinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2841539
• LogD (pH = 7.4): 2.6348133
• Log P: 4.3899155
• 摩尔折射率: 104.0166 cm^3
• 极化性: 40.50538 Å^3
• 极化表面积: 37.39 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: 4.72
• LOG S: -4.88
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5