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

• ChemBase编号: 831603
• 分子式: C15H19ClN4O
• 平均质量: 306.79056
• 单一同位素质量: 306.12473893
• SMILES: C(=O)(Nc1c(cc(cc1C)Cl)C)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Clc1cc(C)c(c(c1)C)NC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C15H19ClN4O/c1-9-5-12(16)6-10(2)14(9)19-15(21)20(4)8-13-17-7-11(3)18-13/h5-7H,8H2,1-4H3,(H,17,18)(H,19,21)
• InChIKey: SPCNARDBSDHVQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.545921
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1384418
• LogD (pH = 7.4): 2.74702
• Log P: 2.76619
• 摩尔折射率: 85.7642 cm^3
• 极化性: 31.76708 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.85
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3