1-methyl-3-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}imidazolidin-2-one

• ChemBase编号: 581799
• 分子式: C11H16N4O3
• 平均质量: 252.26974
• 单一同位素质量: 252.12224039
• SMILES: n1c(onc1CN1C(=O)N(CC1)C)C1OCCC1
• Canonical SMILES: O=C1N(C)CCN1Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C11H16N4O3/c1-14-4-5-15(11(14)16)7-9-12-10(18-13-9)8-3-2-6-17-8/h8H,2-7H2,1H3
• InChIKey: RSBJBOADNDAOON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}imidazolidin-2-one
• IUPAC传统名: 1-methyl-3-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}imidazolidin-2-one
• 别名: 1-methyl-3-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}imidazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06445167
• LogD (pH = 7.4): 0.06445168
• Log P: 0.06445168
• 摩尔折射率: 63.6802 cm^3
• 极化性: 23.73476 Å^3
• 极化表面积: 71.7 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: 5
• 质子供体: 0
• Log P: -0.48
• LOG S: -1.94
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3