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

• ChemBase编号: 688768
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)NC(C1CCSCC1)CO
• Canonical SMILES: OCC(C1CCSCC1)NC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H24N2O2S/c1-12-3-4-17-15(9-12)16(10-13(2)20-17)19(23)21-18(11-22)14-5-7-24-8-6-14/h3-4,9-10,14,18,22H,5-8,11H2,1-2H3,(H,21,23)
• InChIKey: RNZLGYZLFIULLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 2.527406
• LogD (pH = 7.4): 2.5328643
• Log P: 2.5329344
• 摩尔折射率: 98.8207 cm^3
• 极化性: 39.15381 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.873979
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 2.6
• LOG S: -3.93
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2