N-[2-hydroxy-1-(thian-4-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 666510
• 分子式: C19H29NO3S
• 平均质量: 351.50346
• 单一同位素质量: 351.18681479
• SMILES: C(=O)(NC(C1CCSCC1)CO)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCC(C1CCSCC1)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H29NO3S/c1-19(2,23)9-6-14-4-3-5-16(12-14)18(22)20-17(13-21)15-7-10-24-11-8-15/h3-5,12,15,17,21,23H,6-11,13H2,1-2H3,(H,20,22)
• InChIKey: BAEXHVBOXHBJOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-1-(thian-4-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[2-hydroxy-1-(thian-4-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[2-hydroxy-1-(tetrahydro-2H-thiopyran-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.699925
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3935196
• LogD (pH = 7.4): 2.3935199
• Log P: 2.39352
• 摩尔折射率: 100.4956 cm^3
• 极化性: 38.752098 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.94
• LOG S: -3.42
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7