1-(2-tert-butylphenyl)-3-(2-hydroxyethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea

• ChemBase编号: 543556
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C(=O)(Nc1c(C(C)(C)C)cccc1)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)Nc1ccccc1C(C)(C)C)Cc1nccn1C
• InChI: InChI=1S/C18H26N4O2/c1-18(2,3)14-7-5-6-8-15(14)20-17(24)22(11-12-23)13-16-19-9-10-21(16)4/h5-10,23H,11-13H2,1-4H3,(H,20,24)
• InChIKey: QRBUCIHJSFDEIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.330788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5344477
• LogD (pH = 7.4): 2.0649352
• Log P: 2.0825627
• 摩尔折射率: 96.1404 cm^3
• 极化性: 36.102356 Å^3
• 极化表面积: 70.39 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: 2.14
• LOG S: -3.44
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6