8-fluoro-N-(furan-3-ylmethyl)-N-methylquinoline-2-carboxamide

• ChemBase编号: 358458
• 分子式: C16H13FN2O2
• 平均质量: 284.2850232
• 单一同位素质量: 284.09610589
• SMILES: n1c(C(=O)N(Cc2cocc2)C)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N(Cc1ccoc1)C
• InChI: InChI=1S/C16H13FN2O2/c1-19(9-11-7-8-21-10-11)16(20)14-6-5-12-3-2-4-13(17)15(12)18-14/h2-8,10H,9H2,1H3
• InChIKey: ZLNGBPODAWYSHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-(furan-3-ylmethyl)-N-methylquinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-(furan-3-ylmethyl)-N-methylquinoline-2-carboxamide
• 别名: 8-fluoro-N-(3-furylmethyl)-N-methyl-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8221638
• LogD (pH = 7.4): 2.8221638
• Log P: 2.8221638
• 摩尔折射率: 75.8215 cm^3
• 极化性: 29.57991 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.78
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3