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

• ChemBase编号: 671075
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C(=O)(Nc1c(cc(C(=O)OC)cc1)C)N(Cc1n(ccn1)C)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)NC(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C16H20N4O3/c1-11-9-12(15(21)23-4)5-6-13(11)18-16(22)20(3)10-14-17-7-8-19(14)2/h5-9H,10H2,1-4H3,(H,18,22)
• InChIKey: ZPJHZFLNBOVXST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.736153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1962278
• LogD (pH = 7.4): 1.726866
• Log P: 1.7445067
• 摩尔折射率: 88.2487 cm^3
• 极化性: 32.568275 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 0.99
• LOG S: -2.35
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5