1-(2-chloro-4,6-dimethylphenyl)-3-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea

• ChemBase编号: 747635
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: c1(n(ccn1)C)C(NC(=O)Nc1c(cc(cc1C)C)Cl)C(C)C
• Canonical SMILES: O=C(NC(c1nccn1C)C(C)C)Nc1c(C)cc(cc1Cl)C
• InChI: InChI=1S/C17H23ClN4O/c1-10(2)14(16-19-6-7-22(16)5)20-17(23)21-15-12(4)8-11(3)9-13(15)18/h6-10,14H,1-5H3,(H2,20,21,23)
• InChIKey: WHMLXGXNPPHMSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4,6-dimethylphenyl)-3-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea
• IUPAC传统名: 1-(2-chloro-4,6-dimethylphenyl)-3-[2-methyl-1-(1-methylimidazol-2-yl)propyl]urea
• 别名: N-(2-chloro-4,6-dimethylphenyl)-N'-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 12.450305
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5848165
• LogD (pH = 7.4): 4.0762267
• Log P: 4.091079
• 摩尔折射率: 94.6622 cm^3
• 极化性: 35.45103 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.68
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4