8-fluoro-N-(3-hydroxy-1-phenylpropyl)quinoline-2-carboxamide

• ChemBase编号: 604911
• 分子式: C19H17FN2O2
• 平均质量: 324.3488832
• 单一同位素质量: 324.12740601
• SMILES: n1c(C(=O)NC(c2ccccc2)CCO)ccc2c1c(F)ccc2
• Canonical SMILES: OCCC(c1ccccc1)NC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H17FN2O2/c20-15-8-4-7-14-9-10-17(21-18(14)15)19(24)22-16(11-12-23)13-5-2-1-3-6-13/h1-10,16,23H,11-12H2,(H,22,24)
• InChIKey: LKAHTTJKIXEIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-(3-hydroxy-1-phenylpropyl)quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-(3-hydroxy-1-phenylpropyl)quinoline-2-carboxamide
• 别名: 8-fluoro-N-(3-hydroxy-1-phenylpropyl)-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.032901
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.887867
• LogD (pH = 7.4): 2.887867
• Log P: 2.887867
• 摩尔折射率: 89.2393 cm^3
• 极化性: 35.169632 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: 2.88
• LOG S: -4.03
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5