3-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}benzamide

• ChemBase编号: 625187
• 分子式: C21H27NO2S
• 平均质量: 357.50958
• 单一同位素质量: 357.17625011
• SMILES: C(=O)(N(Cc1cc(SC)ccc1)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H27NO2S/c1-21(2,24)12-11-16-7-5-9-18(13-16)20(23)22(3)15-17-8-6-10-19(14-17)25-4/h5-10,13-14,24H,11-12,15H2,1-4H3
• InChIKey: DFUFRWOLQCXCCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[3-(methylthio)benzyl]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): 4.28696
• LogD (pH = 7.4): 4.28696
• Log P: 4.28696
• 摩尔折射率: 107.5302 cm^3
• 极化性: 41.077263 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.42
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7