1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethan-1-one

• ChemBase编号: 485077
• 分子式: C15H18Cl2N2O3
• 平均质量: 345.22102
• 单一同位素质量: 344.06944781
• SMILES: N1(C(=O)Cc2cc(c(cc2)Cl)Cl)CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H18Cl2N2O3/c1-10(20)18-4-5-19(9-12(21)8-18)15(22)7-11-2-3-13(16)14(17)6-11/h2-3,6,12,21H,4-5,7-9H2,1H3
• InChIKey: LQGGIINTFILKNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethan-1-one
• IUPAC传统名: 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
• 别名: 1-acetyl-4-[(3,4-dichlorophenyl)acetyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.478326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90317184
• LogD (pH = 7.4): 0.9031719
• Log P: 0.90317196
• 摩尔折射率: 84.8746 cm^3
• 极化性: 33.083305 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: 1.09
• LOG S: -2.65
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2