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

• ChemBase编号: 760182
• 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)c1c(c(OC)ccc1)OC)Cc1occc1
• Canonical SMILES: COc1cccc(c1OC)C(=O)N(Cc1cc2ccc(cc2nc1N(C)C)F)Cc1ccco1
• InChI: InChI=1S/C26H26FN3O4/c1-29(2)25-18(13-17-10-11-19(27)14-22(17)28-25)15-30(16-20-7-6-12-34-20)26(31)21-8-5-9-23(32-3)24(21)33-4/h5-14H,15-16H2,1-4H3
• InChIKey: VNPRTZJCSIREJC-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)-2,3-dimethoxybenzamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2,3-dimethoxybenzamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)-2,3-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: 49.015583 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: 4.2
• LOG S: -5.33
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5