ethyl 5-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 579308
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(c([nH]c(=O)[nH]1)CN(CCOc1c(cc(cc1)C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN(CCOc1ccc(cc1C)C)C
• InChI: InChI=1S/C18H25N3O4/c1-5-24-17(22)16-14(19-18(23)20-16)11-21(4)8-9-25-15-7-6-12(2)10-13(15)3/h6-7,10H,5,8-9,11H2,1-4H3,(H2,19,20,23)
• InChIKey: QPSUEWBVICXIOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-{[[2-(2,4-dimethylphenoxy)ethyl](methyl)amino]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.858096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1181952
• LogD (pH = 7.4): 2.3966813
• Log P: 2.5305884
• 摩尔折射率: 96.8918 cm^3
• 极化性: 36.636566 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.75
• LOG S: -4.94
• 极化表面积: 87.42 Å^2
• 可自由旋转的化学键: 9