1-(2,4-dimethoxyphenyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea

• ChemBase编号: 326246
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C(=O)(Nc1c(cc(cc1)OC)OC)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)Nc1ccc(cc1OC)OC)Cc1nccn1C
• InChI: InChI=1S/C17H24N4O3/c1-5-9-21(12-16-18-8-10-20(16)2)17(22)19-14-7-6-13(23-3)11-15(14)24-4/h6-8,10-11H,5,9,12H2,1-4H3,(H,19,22)
• InChIKey: PNJANTIVEBKRDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.162552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2434616
• LogD (pH = 7.4): 1.7739607
• Log P: 1.7915962
• 摩尔折射率: 93.3812 cm^3
• 极化性: 35.089558 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.87
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7