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

• ChemBase编号: 549700
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: n1c(onc1CCC)c1cc(N2C(=O)NCC2)ccc1
• Canonical SMILES: CCCc1noc(n1)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C14H16N4O2/c1-2-4-12-16-13(20-17-12)10-5-3-6-11(9-10)18-8-7-15-14(18)19/h3,5-6,9H,2,4,7-8H2,1H3,(H,15,19)
• InChIKey: XPIZIWDNJXBIJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3885503
• LogD (pH = 7.4): 2.3885505
• Log P: 2.3885505
• 摩尔折射率: 85.2113 cm^3
• 极化性: 28.303156 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.66
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4