N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-2-fluoro-N-(furan-2-ylmethyl)benzamide

• ChemBase编号: 704898
• 分子式: C26H26FN3O4
• 平均质量: 463.5007432
• 单一同位素质量: 463.19073455
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1c(F)cccc1)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccccc1F)Cc1ccco1)c(n2)N(C)C)OC
• InChI: InChI=1S/C26H26FN3O4/c1-29(2)25-17(14-20-22(32-3)11-12-23(33-4)24(20)28-25)15-30(16-18-8-7-13-34-18)26(31)19-9-5-6-10-21(19)27/h5-14H,15-16H2,1-4H3
• InChIKey: JUAFVQRSPUMNOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-2-fluoro-N-(furan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-2-fluoro-N-(furan-2-ylmethyl)benzamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-2-fluoro-N-(2-furylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.440259
• LogD (pH = 7.4): 4.4675865
• Log P: 4.4679465
• 摩尔折射率: 128.3521 cm^3
• 极化性: 49.019753 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: 4.91
• LOG S: -6.3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5