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

• ChemBase编号: 345511
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: C(=O)(N(Cc1nc(c[nH]1)C)C)Nc1cc(c(cc1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C15H20N4O/c1-10-5-6-13(7-11(10)2)18-15(20)19(4)9-14-16-8-12(3)17-14/h5-8H,9H2,1-4H3,(H,16,17)(H,18,20)
• InChIKey: JATVSFPLRGOZBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.57173
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.534397
• LogD (pH = 7.4): 2.1429753
• Log P: 2.1621454
• 摩尔折射率: 80.9594 cm^3
• 极化性: 29.884043 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: 1.91
• LOG S: -2.82
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3