3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(thian-4-yl)benzamide

• ChemBase编号: 568765
• 分子式: C18H27NO2S
• 平均质量: 321.47748
• 单一同位素质量: 321.17625011
• SMILES: C(=O)(N(C1CCSCC1)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)C1CCSCC1
• InChI: InChI=1S/C18H27NO2S/c1-18(2,21)10-7-14-5-4-6-15(13-14)17(20)19(3)16-8-11-22-12-9-16/h4-6,13,16,21H,7-12H2,1-3H3
• InChIKey: IGSWHBFSGZDAFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.78693
• LogD (pH = 7.4): 2.7869303
• Log P: 2.7869303
• 摩尔折射率: 94.6118 cm^3
• 极化性: 36.289627 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.15
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5