4-(hydroxymethyl)-1-(2-methoxy-5-methylbenzenesulfonyl)azepan-4-ol

• ChemBase编号: 609466
• 分子式: C15H23NO5S
• 平均质量: 329.41182
• 单一同位素质量: 329.12969384
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OC)N1CCC(O)(CO)CCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCC(CC1)(O)CO)C
• InChI: InChI=1S/C15H23NO5S/c1-12-4-5-13(21-2)14(10-12)22(19,20)16-8-3-6-15(18,11-17)7-9-16/h4-5,10,17-18H,3,6-9,11H2,1-2H3
• InChIKey: HSIWAOPGICKRSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(2-methoxy-5-methylbenzenesulfonyl)azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(2-methoxy-5-methylbenzenesulfonyl)azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-[(2-methoxy-5-methylphenyl)sulfonyl]-4-azepanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.834594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4514678
• LogD (pH = 7.4): 0.45146763
• Log P: 0.4514678
• 摩尔折射率: 84.0645 cm^3
• 极化性: 33.34786 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.37
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 3