1-(2,3-dihydro-1H-inden-4-yl)-3-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}urea

• ChemBase编号: 529693
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: n1c(onc1CCNC(=O)Nc1c2c(ccc1)CCC2)CO
• Canonical SMILES: OCc1onc(n1)CCNC(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C15H18N4O3/c20-9-14-18-13(19-22-14)7-8-16-15(21)17-12-6-2-4-10-3-1-5-11(10)12/h2,4,6,20H,1,3,5,7-9H2,(H2,16,17,21)
• InChIKey: POJZTAKRWBVESZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-4-yl)-3-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}urea
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-4-yl)-3-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}urea
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-N'-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 12.7638235
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8308208
• LogD (pH = 7.4): 1.830819
• Log P: 1.8308209
• 摩尔折射率: 82.9573 cm^3
• 极化性: 30.054598 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.3
• LOG S: -2.52
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5