methyl 4-methyl-3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)benzoate

• ChemBase编号: 672272
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C(=O)(Nc1cc(C(=O)OC)ccc1C)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N(Cc1[nH]cc(n1)C)C)C
• InChI: InChI=1S/C16H20N4O3/c1-10-5-6-12(15(21)23-4)7-13(10)19-16(22)20(3)9-14-17-8-11(2)18-14/h5-8H,9H2,1-4H3,(H,17,18)(H,19,22)
• InChIKey: NMYHTRYSVYJGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methyl-3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 4-methyl-3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)benzoate
• 别名: methyl 4-methyl-3-[({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.0889015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0244526
• LogD (pH = 7.4): 1.6330303
• Log P: 1.6522008
• 摩尔折射率: 87.9435 cm^3
• 极化性: 32.57304 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.03
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5