1-[3-(furan-2-yl)phenyl]-3-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea

• ChemBase编号: 726292
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: n1c(onc1CCNC(=O)Nc1cc(c2occc2)ccc1)C1OCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)c1ccco1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H20N4O4/c24-19(21-14-5-1-4-13(12-14)15-6-2-10-25-15)20-9-8-17-22-18(27-23-17)16-7-3-11-26-16/h1-2,4-6,10,12,16H,3,7-9,11H2,(H2,20,21,24)
• InChIKey: UWPUZJZJADQLGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(furan-2-yl)phenyl]-3-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea
• IUPAC传统名: 1-[3-(furan-2-yl)phenyl]-3-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea
• 别名: N-[3-(2-furyl)phenyl]-N'-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.336625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7166169
• LogD (pH = 7.4): 2.7166164
• Log P: 2.7166169
• 摩尔折射率: 99.6407 cm^3
• 极化性: 38.052135 Å^3
• 极化表面积: 102.42 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: 1.72
• LOG S: -3.35
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 6