1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 650293
• 分子式: C16H23NO3S
• 平均质量: 309.42372
• 单一同位素质量: 309.1398646
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCCC(CC1)(O)CO
• InChI: InChI=1S/C16H23NO3S/c1-21-14-5-3-13(4-6-14)11-15(19)17-9-2-7-16(20,12-18)8-10-17/h3-6,18,20H,2,7-12H2,1H3
• InChIKey: WORZHPJMFKOSEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: 4-(hydroxymethyl)-1-{[4-(methylthio)phenyl]acetyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835817
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.94870967
• LogD (pH = 7.4): 0.94870955
• Log P: 0.9487097
• 摩尔折射率: 86.2909 cm^3
• 极化性: 33.505135 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.25
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4