N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 822215
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C20H22N2O2S/c1-13-5-6-19-17(8-13)18(9-14(2)22-19)20(24)21-11-15(12-23)10-16-4-3-7-25-16/h3-9,15,23H,10-12H2,1-2H3,(H,21,24)
• InChIKey: JFQQYKYFYGUYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2,6-dimethylquinoline-4-carboxamide
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.006702
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1847777
• LogD (pH = 7.4): 3.1903718
• Log P: 3.1904438
• 摩尔折射率: 100.9011 cm^3
• 极化性: 39.5346 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: 3.2
• LOG S: -4.52
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6