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

• ChemBase编号: 633592
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: n1c(noc1c1cc(N2C(=O)NCC2)c(cc1)C)C1COCC1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H18N4O3/c1-10-2-3-11(8-13(10)20-6-5-17-16(20)21)15-18-14(19-23-15)12-4-7-22-9-12/h2-3,8,12H,4-7,9H2,1H3,(H,17,21)
• InChIKey: VKVIMWYBVKJLST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.58465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8491006
• LogD (pH = 7.4): 1.8491007
• Log P: 1.8491007
• 摩尔折射率: 95.0203 cm^3
• 极化性: 31.897402 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 0.56
• LOG S: -1.97
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3