N-[2-hydroxy-1-(thian-4-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 336194
• 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)c(ccc2)C)NC(C1CCSCC1)CO
• Canonical SMILES: OCC(C1CCSCC1)NC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C19H24N2O2S/c1-12-4-3-5-15-16(10-13(2)20-18(12)15)19(23)21-17(11-22)14-6-8-24-9-7-14/h3-5,10,14,17,22H,6-9,11H2,1-2H3,(H,21,23)
• InChIKey: WOJTXBZEQIKDJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-1-(thian-4-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-1-(thian-4-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[2-hydroxy-1-(tetrahydro-2H-thiopyran-4-yl)ethyl]-2,8-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.891905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5287669
• LogD (pH = 7.4): 2.5328817
• Log P: 2.5329344
• 摩尔折射率: 98.8207 cm^3
• 极化性: 39.15529 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• 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