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

• ChemBase编号: 589642
• 分子式: C17H22FN3O4
• 平均质量: 351.3726832
• 单一同位素质量: 351.15943442
• SMILES: c1(c([nH]c(=O)[nH]1)CN(Cc1c(F)cccc1)CCOC)C(=O)OCC
• Canonical SMILES: COCCN(Cc1[nH]c(=O)[nH]c1C(=O)OCC)Cc1ccccc1F
• InChI: InChI=1S/C17H22FN3O4/c1-3-25-16(22)15-14(19-17(23)20-15)11-21(8-9-24-2)10-12-6-4-5-7-13(12)18/h4-7H,3,8-11H2,1-2H3,(H2,19,20,23)
• InChIKey: MWESITPHFSSKAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.848476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3028029
• LogD (pH = 7.4): 1.6582848
• Log P: 1.6798955
• 摩尔折射率: 92.1297 cm^3
• 极化性: 34.685097 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.05
• 极化表面积: 87.42 Å^2
• 可自由旋转的化学键: 10