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

• ChemBase编号: 736247
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: n1c(noc1c1cc(N2C(=O)NCC2)ccc1)C1COCC1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H16N4O3/c20-15-16-5-6-19(15)12-3-1-2-10(8-12)14-17-13(18-22-14)11-4-7-21-9-11/h1-3,8,11H,4-7,9H2,(H,16,20)
• InChIKey: YOYDZHNNAVAOCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3492937
• LogD (pH = 7.4): 1.3492938
• Log P: 1.3492938
• 摩尔折射率: 89.9791 cm^3
• 极化性: 30.14021 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: 0.1
• LOG S: -2.79
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3