1-(2,5-dimethoxyphenyl)-3-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea

• ChemBase编号: 503205
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(n(ccn1)C)C(NC(=O)Nc1cc(ccc1OC)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NC(c1nccn1C)C(C)C)OC
• InChI: InChI=1S/C17H24N4O3/c1-11(2)15(16-18-8-9-21(16)3)20-17(22)19-13-10-12(23-4)6-7-14(13)24-5/h6-11,15H,1-5H3,(H2,19,20,22)
• InChIKey: CBKQFRMOTGMXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethoxyphenyl)-3-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea
• IUPAC传统名: 1-(2,5-dimethoxyphenyl)-3-[2-methyl-1-(1-methylimidazol-2-yl)propyl]urea
• 别名: N-(2,5-dimethoxyphenyl)-N'-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.715661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6385863
• LogD (pH = 7.4): 2.1299806
• Log P: 2.1448493
• 摩尔折射率: 92.7014 cm^3
• 极化性: 35.089138 Å^3
• 极化表面积: 77.41 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: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.58
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 6