1-{6-hydroxy-4-[2-(methylsulfanyl)benzoyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 697452
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: C(=O)(N1CC(CN(C(=O)C)CC1)O)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCN(CC(C1)O)C(=O)C
• InChI: InChI=1S/C15H20N2O3S/c1-11(18)16-7-8-17(10-12(19)9-16)15(20)13-5-3-4-6-14(13)21-2/h3-6,12,19H,7-10H2,1-2H3
• InChIKey: KJDBQBWARXQTLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-hydroxy-4-[2-(methylsulfanyl)benzoyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{6-hydroxy-4-[2-(methylsulfanyl)benzoyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[2-(methylthio)benzoyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.477723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3431342
• LogD (pH = 7.4): 0.3431343
• Log P: 0.34313434
• 摩尔折射率: 83.9725 cm^3
• 极化性: 32.062603 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.51
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2