7-fluoro-N-(3-hydroxy-1-phenylpropyl)-2-methylquinoline-4-carboxamide

• ChemBase编号: 509041
• 分子式: C20H19FN2O2
• 平均质量: 338.3754632
• 单一同位素质量: 338.14305608
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)NC(c1ccccc1)CCO
• Canonical SMILES: OCCC(c1ccccc1)NC(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C20H19FN2O2/c1-13-11-17(16-8-7-15(21)12-19(16)22-13)20(25)23-18(9-10-24)14-5-3-2-4-6-14/h2-8,11-12,18,24H,9-10H2,1H3,(H,23,25)
• InChIKey: LEOHKSUUEWLADT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-(3-hydroxy-1-phenylpropyl)-2-methylquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-(3-hydroxy-1-phenylpropyl)-2-methylquinoline-4-carboxamide
• 别名: 7-fluoro-N-(3-hydroxy-1-phenylpropyl)-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.046248
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6321616
• LogD (pH = 7.4): 2.6333714
• Log P: 2.6333869
• 摩尔折射率: 94.2028 cm^3
• 极化性: 36.92443 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.43
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5