N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 825006
• 分子式: C25H23F2N3O2
• 平均质量: 435.4658264
• 单一同位素质量: 435.17583343
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)Cc1ccc(F)cc1)Cc1occc1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N(Cc1cc2ccc(cc2nc1N(C)C)F)Cc1ccco1
• InChI: InChI=1S/C25H23F2N3O2/c1-29(2)25-19(13-18-7-10-21(27)14-23(18)28-25)15-30(16-22-4-3-11-32-22)24(31)12-17-5-8-20(26)9-6-17/h3-11,13-14H,12,15-16H2,1-2H3
• InChIKey: RGKMOBZODUCOLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-2-(4-fluorophenyl)-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.785517
• LogD (pH = 7.4): 4.9044013
• Log P: 4.9061565
• 摩尔折射率: 119.6935 cm^3
• 极化性: 45.685036 Å^3
• 极化表面积: 49.58 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: 4.62
• LOG S: -6.4
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6