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

• ChemBase编号: 310177
• 分子式: C7H14N2O2
• 平均质量: 158.19826
• 单一同位素质量: 158.1055277
• SMILES: N1(C(=O)C)CC(O)CNCC1
• Canonical SMILES: OC1CNCCN(C1)C(=O)C
• InChI: InChI=1S/C7H14N2O2/c1-6(10)9-3-2-8-4-7(11)5-9/h7-8,11H,2-5H2,1H3
• InChIKey: METAMLGGNJXEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-1,4-diazepan-6-ol

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.19463
• LogD (pH = 7.4): -2.461108
• Log P: -1.7491995
• 摩尔折射率: 40.9772 cm^3
• 极化性: 16.280312 Å^3
• 极化表面积: 52.57 Å^2