2-hydroxy-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-phenylpropanamide

• ChemBase编号: 523734
• 分子式: C18H21NO2S
• 平均质量: 315.42984
• 单一同位素质量: 315.12929992
• SMILES: C(=O)(C(c1ccccc1)(O)C)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C(c1ccccc1)(O)C)C
• InChI: InChI=1S/C18H21NO2S/c1-18(21,15-9-5-4-6-10-15)17(20)19(2)13-14-8-7-11-16(12-14)22-3/h4-12,21H,13H2,1-3H3
• InChIKey: XZCGPPZPDBRMRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-phenylpropanamide
• IUPAC传统名: 2-hydroxy-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-phenylpropanamide
• 别名: 2-hydroxy-N-methyl-N-[3-(methylthio)benzyl]-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 12.339735
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3217013
• LogD (pH = 7.4): 3.3216963
• Log P: 3.3217013
• 摩尔折射率: 92.4042 cm^3
• 极化性: 35.839382 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: 3.13
• LOG S: -4.17
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5