1-(4-tert-butylphenyl)-3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]urea

• ChemBase编号: 704025
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1(c(ncc1)CC)CCNC(=O)Nc1ccc(C(C)(C)C)cc1
• Canonical SMILES: CCc1nccn1CCNC(=O)Nc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H26N4O/c1-5-16-19-10-12-22(16)13-11-20-17(23)21-15-8-6-14(7-9-15)18(2,3)4/h6-10,12H,5,11,13H2,1-4H3,(H2,20,21,23)
• InChIKey: SCYNEUCFFWFZDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylphenyl)-3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]urea
• IUPAC传统名: 1-(4-tert-butylphenyl)-3-[2-(2-ethylimidazol-1-yl)ethyl]urea
• 别名: N-(4-tert-butylphenyl)-N'-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.865181
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3836913
• LogD (pH = 7.4): 3.181748
• Log P: 3.3766704
• 摩尔折射率: 94.1684 cm^3
• 极化性: 35.48358 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6