[(2-fluorophenyl)methyl](2-methoxyethyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 792226
• 分子式: C20H21FN2O
• 平均质量: 324.3919432
• 单一同位素质量: 324.16379152
• SMILES: c1(CN(Cc2c3c(ncc2)cccc3)CCOC)c(F)cccc1
• Canonical SMILES: COCCN(Cc1ccnc2c1cccc2)Cc1ccccc1F
• InChI: InChI=1S/C20H21FN2O/c1-24-13-12-23(15-17-6-2-4-8-19(17)21)14-16-10-11-22-20-9-5-3-7-18(16)20/h2-11H,12-15H2,1H3
• InChIKey: QVPIKNRGIOWCBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluorophenyl)methyl](2-methoxyethyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: [(2-fluorophenyl)methyl](2-methoxyethyl)(quinolin-4-ylmethyl)amine
• 别名: (2-fluorobenzyl)(2-methoxyethyl)(quinolin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7325711
• LogD (pH = 7.4): 3.4324157
• Log P: 3.8924968
• 摩尔折射率: 94.3945 cm^3
• 极化性: 37.632153 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