1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 744121
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: N1(C(=O)CSc2ccccc2)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CSc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O2S/c23-18-14-21(13-17-7-3-1-4-8-17)11-12-22(15-18)20(24)16-25-19-9-5-2-6-10-19/h1-10,18,23H,11-16H2
• InChIKey: LOJMIBZPHZNMPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(phenylsulfanyl)ethanone
• 别名: 1-benzyl-4-[(phenylthio)acetyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52249515
• LogD (pH = 7.4): 2.0824256
• Log P: 2.3497796
• 摩尔折射率: 103.2899 cm^3
• 极化性: 40.32983 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.16
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5