6-ethyl-N-[2-hydroxy-1-(thian-4-yl)ethyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 506199
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)NC(C1CCSCC1)CO
• Canonical SMILES: OCC(C1CCSCC1)NC(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C20H26N2O2S/c1-3-14-4-5-18-16(11-14)17(10-13(2)21-18)20(24)22-19(12-23)15-6-8-25-9-7-15/h4-5,10-11,15,19,23H,3,6-9,12H2,1-2H3,(H,22,24)
• InChIKey: YYEVRDFFACMGEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[2-hydroxy-1-(thian-4-yl)ethyl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-[2-hydroxy-1-(thian-4-yl)ethyl]-2-methylquinoline-4-carboxamide
• 别名: 6-ethyl-N-[2-hydroxy-1-(tetrahydro-2H-thiopyran-4-yl)ethyl]-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.867879
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.972134
• LogD (pH = 7.4): 2.977435
• Log P: 2.977503
• 摩尔折射率: 103.4217 cm^3
• 极化性: 40.997303 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: 3.13
• LOG S: -4.49
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5