4-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 326898
• 分子式: C15H23NO4S
• 平均质量: 313.41242
• 单一同位素质量: 313.13477922
• SMILES: c1(c(cc(c(c1)OC)SC)OC)CN1CC(O)COCC1
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCOCC(C1)O)OC
• InChI: InChI=1S/C15H23NO4S/c1-18-13-7-15(21-3)14(19-2)6-11(13)8-16-4-5-20-10-12(17)9-16/h6-7,12,17H,4-5,8-10H2,1-3H3
• InChIKey: BYQOGMAKDMWNMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-1,4-oxazepan-6-ol
• 别名: 4-[2,5-dimethoxy-4-(methylthio)benzyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.097325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2562979
• LogD (pH = 7.4): 1.3161469
• Log P: 1.3786818
• 摩尔折射率: 85.323 cm^3
• 极化性: 33.418926 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.16
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5