8-fluoro-N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]quinoline-2-carboxamide

• ChemBase编号: 513475
• 分子式: C18H17FN2O2S
• 平均质量: 344.4031832
• 单一同位素质量: 344.09947701
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1ccsc1)CNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H17FN2O2S/c19-15-3-1-2-14-4-5-16(21-17(14)15)18(23)20-9-13(10-22)8-12-6-7-24-11-12/h1-7,11,13,22H,8-10H2,(H,20,23)
• InChIKey: IOBXZMLELXRCQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-[3-hydroxy-2-(3-thienylmethyl)propyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.875765
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9417648
• LogD (pH = 7.4): 2.941765
• Log P: 2.941765
• 摩尔折射率: 91.1747 cm^3
• 极化性: 35.677814 Å^3
• 极化表面积: 62.22 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: 2
• Log P: 2.56
• LOG S: -3.9
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6