3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase编号: 334997
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: C1(=O)c2c(CO1)ccc(NC(=O)NCCn1c(ncc1)CC)c2
• Canonical SMILES: CCc1nccn1CCNC(=O)Nc1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C16H18N4O3/c1-2-14-17-5-7-20(14)8-6-18-16(22)19-12-4-3-11-10-23-15(21)13(11)9-12/h3-5,7,9H,2,6,8,10H2,1H3,(H2,18,19,22)
• InChIKey: WDLBIAMEPUSLQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC传统名: 3-[2-(2-ethylimidazol-1-yl)ethyl]-1-(3-oxo-1H-2-benzofuran-5-yl)urea
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-N'-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.121901
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3933393
• LogD (pH = 7.4): 1.1913953
• Log P: 1.3863184
• 摩尔折射率: 86.0824 cm^3
• 极化性: 31.922651 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.11
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5