7-fluoro-N-(2-methoxyethyl)-2-methyl-N-propylquinoline-4-carboxamide

• ChemBase编号: 409864
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: c1(C(=O)N(CCOC)CCC)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: COCCN(C(=O)c1cc(C)nc2c1ccc(c2)F)CCC
• InChI: InChI=1S/C17H21FN2O2/c1-4-7-20(8-9-22-3)17(21)15-10-12(2)19-16-11-13(18)5-6-14(15)16/h5-6,10-11H,4,7-9H2,1-3H3
• InChIKey: RQCISTJPNDNGMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-(2-methoxyethyl)-2-methyl-N-propylquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-(2-methoxyethyl)-2-methyl-N-propylquinoline-4-carboxamide
• 别名: 7-fluoro-N-(2-methoxyethyl)-2-methyl-N-propyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5341797
• LogD (pH = 7.4): 2.5353055
• Log P: 2.5353198
• 摩尔折射率: 83.9751 cm^3
• 极化性: 32.93216 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.33
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6