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

• ChemBase编号: 728029
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(n(cnc1)CC)CNC(=O)Nc1ccc(CC(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)NCc1cncn1CC
• InChI: InChI=1S/C17H22N4O3/c1-3-21-12-18-10-15(21)11-19-17(23)20-14-7-5-13(6-8-14)9-16(22)24-4-2/h5-8,10,12H,3-4,9,11H2,1-2H3,(H2,19,20,23)
• InChIKey: HWGYXXGLFIAUJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.531535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8719867
• LogD (pH = 7.4): 1.3152384
• Log P: 1.3480252
• 摩尔折射率: 92.4099 cm^3
• 极化性: 34.50174 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.69
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8