7-fluoro-N-(2-hydroxy-3-phenoxypropyl)-2-methylquinoline-4-carboxamide

• ChemBase编号: 431613
• 分子式: C20H19FN2O3
• 平均质量: 354.3748632
• 单一同位素质量: 354.1379707
• SMILES: c12c(c(C(=O)NCC(COc3ccccc3)O)cc(n1)C)ccc(c2)F
• Canonical SMILES: OC(COc1ccccc1)CNC(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C20H19FN2O3/c1-13-9-18(17-8-7-14(21)10-19(17)23-13)20(25)22-11-15(24)12-26-16-5-3-2-4-6-16/h2-10,15,24H,11-12H2,1H3,(H,22,25)
• InChIKey: ORTMQLSGVYMDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-(2-hydroxy-3-phenoxypropyl)-2-methylquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-(2-hydroxy-3-phenoxypropyl)-2-methylquinoline-4-carboxamide
• 别名: 7-fluoro-N-(2-hydroxy-3-phenoxypropyl)-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.021823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4917476
• LogD (pH = 7.4): 2.4929876
• Log P: 2.4930036
• 摩尔折射率: 95.277 cm^3
• 极化性: 37.609413 Å^3
• 极化表面积: 71.45 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: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.56
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6