6,8-difluoro-4-{4-[1-(morpholin-4-yl)ethyl]phenyl}quinoline

• ChemBase编号: 336508
• 分子式: C21H20F2N2O
• 平均质量: 354.3931064
• 单一同位素质量: 354.15436971
• SMILES: c12c(c(cc(c2)F)F)nccc1c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: Fc1cc(F)c2c(c1)c(ccn2)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C21H20F2N2O/c1-14(25-8-10-26-11-9-25)15-2-4-16(5-3-15)18-6-7-24-21-19(18)12-17(22)13-20(21)23/h2-7,12-14H,8-11H2,1H3
• InChIKey: KCLAFXGLTYPQIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-difluoro-4-{4-[1-(morpholin-4-yl)ethyl]phenyl}quinoline
• IUPAC传统名: 6,8-difluoro-4-{4-[1-(morpholin-4-yl)ethyl]phenyl}quinoline
• 别名: 6,8-difluoro-4-[4-(1-morpholin-4-ylethyl)phenyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.171147
• LogD (pH = 7.4): 3.8249357
• Log P: 4.203001
• 摩尔折射率: 97.5843 cm^3
• 极化性: 39.73311 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.74
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3