3-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-(2-methyl-1-benzofuran-5-yl)urea

• ChemBase编号: 620397
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(c(ncc1)CC)CCCNC(=O)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: CCc1nccn1CCCNC(=O)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C18H22N4O2/c1-3-17-19-8-10-22(17)9-4-7-20-18(23)21-15-5-6-16-14(12-15)11-13(2)24-16/h5-6,8,10-12H,3-4,7,9H2,1-2H3,(H2,20,21,23)
• InChIKey: XOLRKKJUQOKCOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.314134
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2557863
• LogD (pH = 7.4): 2.0522332
• Log P: 2.2502587
• 摩尔折射率: 94.3587 cm^3
• 极化性: 36.17629 Å^3
• 极化表面积: 72.09 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: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.87
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 6