N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-ethylacetamide

• ChemBase编号: 715161
• 分子式: C16H22N4O5
• 平均质量: 350.36968
• 单一同位素质量: 350.15901982
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(C(=O)CN1C(=O)OC(C1=O)(C)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H22N4O5/c1-4-19(8-11-17-13(25-18-11)10-6-5-7-10)12(21)9-20-14(22)16(2,3)24-15(20)23/h10H,4-9H2,1-3H3
• InChIKey: BLRFZTSCYRDAMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-ethylacetamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-ethylacetamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 16.014807
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2959538
• LogD (pH = 7.4): 1.2959538
• Log P: 1.2959538
• 摩尔折射率: 86.8293 cm^3
• 极化性: 33.062572 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.7
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6