N-(2-hydroxyethyl)-3,5-dimethyl-N-{[4-(methylsulfanyl)phenyl]methyl}benzamide

• ChemBase编号: 536285
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: C(=O)(c1cc(cc(c1)C)C)N(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(C)cc(c1)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H23NO2S/c1-14-10-15(2)12-17(11-14)19(22)20(8-9-21)13-16-4-6-18(23-3)7-5-16/h4-7,10-12,21H,8-9,13H2,1-3H3
• InChIKey: XBLWWANWFLWBSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3,5-dimethyl-N-{[4-(methylsulfanyl)phenyl]methyl}benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-3,5-dimethyl-N-{[4-(methylsulfanyl)phenyl]methyl}benzamide
• 别名: N-(2-hydroxyethyl)-3,5-dimethyl-N-[4-(methylthio)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.572954
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.960669
• LogD (pH = 7.4): 3.9606693
• Log P: 3.9606693
• 摩尔折射率: 98.676 cm^3
• 极化性: 37.31149 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.93
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6