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

• ChemBase编号: 691959
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: n1c(noc1c1ccccc1)N1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1noc(n1)c1ccccc1)C(=O)C
• InChI: InChI=1S/C15H18N4O3/c1-11(20)18-7-8-19(10-13(21)9-18)15-16-14(22-17-15)12-5-3-2-4-6-12/h2-6,13,21H,7-10H2,1H3
• InChIKey: HWNPTENXSKVDJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 92.4341 cm^3
• 极化性: 30.874033 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.477813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90654945
• LogD (pH = 7.4): 0.90655065
• Log P: 0.9065507

Provided by Chembridge

• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.8