1-{2-[6-hydroxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 334979
• 分子式: C13H18N6O5
• 平均质量: 338.31922
• 单一同位素质量: 338.13386771
• SMILES: c1(nc(on1)C)N1CC(CN(C(=O)CN2C(=O)NC(=O)C2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1noc(n1)C)C(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C13H18N6O5/c1-8-14-12(16-24-8)18-3-2-17(4-9(20)5-18)11(22)7-19-6-10(21)15-13(19)23/h9,20H,2-7H2,1H3,(H,15,21,23)
• InChIKey: DFEWXZPDRNGSPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[6-hydroxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[6-hydroxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-{2-[6-hydroxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.617739
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.5204043
• LogD (pH = 7.4): -2.5229628
• Log P: -2.5203702
• 摩尔折射率: 81.1569 cm^3
• 极化性: 29.891218 Å^3
• 极化表面积: 132.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -3.33
• LOG S: -0.13
• 极化表面积: 132.11 Å^2
• 可自由旋转的化学键: 3