ethyl 4-[({[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}carbamoyl)amino]benzoate

• ChemBase编号: 656847
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: c1(n(c(cn1)CNC(=O)Nc1ccc(C(=O)OCC)cc1)C)SC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C16H20N4O3S/c1-4-23-14(21)11-5-7-12(8-6-11)19-15(22)17-9-13-10-18-16(24-3)20(13)2/h5-8,10H,4,9H2,1-3H3,(H2,17,19,22)
• InChIKey: GJPWJGJYVRKALD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[({[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}carbamoyl)amino]benzoate
• IUPAC传统名: ethyl 4-[({[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}carbamoyl)amino]benzoate
• 别名: ethyl 4-{[({[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}amino)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.758467
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4288375
• LogD (pH = 7.4): 2.5221574
• Log P: 2.523519
• 摩尔折射率: 95.8421 cm^3
• 极化性: 35.711334 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 2.68
• LOG S: -4.03
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7