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

• ChemBase编号: 826464
• 分子式: C12H15N5O3
• 平均质量: 277.2792
• 单一同位素质量: 277.11748937
• SMILES: c1(nc(on1)CNCCN1C(=O)NCC1)c1occc1
• Canonical SMILES: O=C1NCCN1CCNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C12H15N5O3/c18-12-14-4-6-17(12)5-3-13-8-10-15-11(16-20-10)9-2-1-7-19-9/h1-2,7,13H,3-6,8H2,(H,14,18)
• InChIKey: BRHFOOGWAITRQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.515629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2830698
• LogD (pH = 7.4): -0.08977897
• Log P: 4.96751E-4
• 摩尔折射率: 80.9458 cm^3
• 极化性: 26.882044 Å^3
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.35
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 6