1-(2-fluoro-4-methylphenyl)-3-(2-hydroxyethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea

• ChemBase编号: 586807
• 分子式: C15H19FN4O2
• 平均质量: 306.3353632
• 单一同位素质量: 306.14920409
• SMILES: C(=O)(Nc1c(cc(cc1)C)F)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)Nc1ccc(cc1F)C)Cc1nccn1C
• InChI: InChI=1S/C15H19FN4O2/c1-11-3-4-13(12(16)9-11)18-15(22)20(7-8-21)10-14-17-5-6-19(14)2/h3-6,9,21H,7-8,10H2,1-2H3,(H,18,22)
• InChIKey: YGOZIIHSBJSSOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-4-methylphenyl)-3-(2-hydroxyethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea
• IUPAC传统名: 1-(2-fluoro-4-methylphenyl)-3-(2-hydroxyethyl)-3-[(1-methylimidazol-2-yl)methyl]urea
• 别名: N'-(2-fluoro-4-methylphenyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.521391
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.64551437
• LogD (pH = 7.4): 1.1759715
• Log P: 1.1936297
• 摩尔折射率: 82.7321 cm^3
• 极化性: 30.304924 Å^3
• 极化表面积: 70.39 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: 3
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.18
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5