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

• ChemBase编号: 821474
• 分子式: C25H24FN3O3
• 平均质量: 433.4747632
• 单一同位素质量: 433.18016986
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)c1ccc(cc1)OC)Cc1occc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N(Cc1cc2ccc(cc2nc1N(C)C)F)Cc1ccco1
• InChI: InChI=1S/C25H24FN3O3/c1-28(2)24-19(13-18-6-9-20(26)14-23(18)27-24)15-29(16-22-5-4-12-32-22)25(30)17-7-10-21(31-3)11-8-17/h4-14H,15-16H2,1-3H3
• InChIKey: OABQIKZBXCCQIM-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)-4-methoxybenzamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-methoxybenzamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)-4-methoxybenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5049973
• LogD (pH = 7.4): 4.623863
• Log P: 4.625618
• 摩尔折射率: 121.8889 cm^3
• 极化性: 46.4855 Å^3
• 极化表面积: 58.81 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: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -6.43
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5