1-[2-(butan-2-yl)phenyl]-3-[2-(1H-imidazol-4-yl)ethyl]urea

• ChemBase编号: 865694
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: C(=O)(Nc1c(C(CC)C)cccc1)NCCc1nc[nH]c1
• Canonical SMILES: CCC(c1ccccc1NC(=O)NCCc1c[nH]cn1)C
• InChI: InChI=1S/C16H22N4O/c1-3-12(2)14-6-4-5-7-15(14)20-16(21)18-9-8-13-10-17-11-19-13/h4-7,10-12H,3,8-9H2,1-2H3,(H,17,19)(H2,18,20,21)
• InChIKey: MKCJAWFUKZNPKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.986192
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.9260589
• LogD (pH = 7.4): 2.663127
• Log P: 2.7151523
• 摩尔折射率: 85.0308 cm^3
• 极化性: 31.878565 Å^3
• 极化表面积: 69.81 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: 3
• Log P: 2.79
• LOG S: -3.67
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6