N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3,5-dimethoxybenzamide

• ChemBase编号: 555886
• 分子式: C26H26FN3O4
• 平均质量: 463.5007432
• 单一同位素质量: 463.19073455
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)c1cc(cc(c1)OC)OC)Cc1occc1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N(Cc1cc2ccc(cc2nc1N(C)C)F)Cc1ccco1
• InChI: InChI=1S/C26H26FN3O4/c1-29(2)25-19(10-17-7-8-20(27)13-24(17)28-25)15-30(16-21-6-5-9-34-21)26(31)18-11-22(32-3)14-23(12-18)33-4/h5-14H,15-16H2,1-4H3
• InChIKey: ZIFPXGMXBKMPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3,5-dimethoxybenzamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3,5-dimethoxybenzamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)-3,5-dimethoxybenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.347326
• LogD (pH = 7.4): 4.466192
• Log P: 4.4679465
• 摩尔折射率: 128.3521 cm^3
• 极化性: 49.012035 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.55
• LOG S: -6.29
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5