1-[6-hydroxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 404740
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(nc(on1)C)N1CC(CN(C(=O)Cc2ccc(cc2)CO)CC1)O
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCN(CC(C1)O)c1noc(n1)C
• InChI: InChI=1S/C17H22N4O4/c1-12-18-17(19-25-12)21-7-6-20(9-15(23)10-21)16(24)8-13-2-4-14(11-22)5-3-13/h2-5,15,22-23H,6-11H2,1H3
• InChIKey: HSXSZSOGYBQIIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: 1-{[4-(hydroxymethyl)phenyl]acetyl}-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.365403
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07183373
• LogD (pH = 7.4): 0.071835145
• Log P: 0.07183521
• 摩尔折射率: 93.311 cm^3
• 极化性: 34.455498 Å^3
• 极化表面积: 102.93 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: 6
• 质子供体: 2
• Log P: -1.56
• LOG S: -1.7
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 4