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

• ChemBase编号: 820240
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: N1(C(=O)C)CC(CN(CC1)CCSc1ccccc1)O
• Canonical SMILES: OC1CN(CCSc2ccccc2)CCN(C1)C(=O)C
• InChI: InChI=1S/C15H22N2O2S/c1-13(18)17-8-7-16(11-14(19)12-17)9-10-20-15-5-3-2-4-6-15/h2-6,14,19H,7-12H2,1H3
• InChIKey: HSSNEPLIBQAZGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4972725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2264446
• LogD (pH = 7.4): 0.42681903
• Log P: 0.80410105
• 摩尔折射率: 83.323 cm^3
• 极化性: 32.570797 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.52
• LOG S: -2.65
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4