[(2-fluorophenyl)methyl](2-methoxyethyl)(quinolin-2-ylmethyl)amine

• ChemBase编号: 555781
• 分子式: C20H21FN2O
• 平均质量: 324.3919432
• 单一同位素质量: 324.16379152
• SMILES: n1c2c(ccc1CN(Cc1c(F)cccc1)CCOC)cccc2
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H21FN2O/c1-24-13-12-23(14-17-7-2-4-8-19(17)21)15-18-11-10-16-6-3-5-9-20(16)22-18/h2-11H,12-15H2,1H3
• InChIKey: ALLWGGBERKRQDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluorophenyl)methyl](2-methoxyethyl)(quinolin-2-ylmethyl)amine
• IUPAC传统名: [(2-fluorophenyl)methyl](2-methoxyethyl)(quinolin-2-ylmethyl)amine
• 别名: (2-fluorobenzyl)(2-methoxyethyl)(quinolin-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0637612
• LogD (pH = 7.4): 3.936545
• Log P: 3.9739687
• 摩尔折射率: 93.8723 cm^3
• 极化性: 37.632557 Å^3
• 极化表面积: 25.36 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: 0
• Log P: 3.83
• LOG S: -3.83
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7