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

• ChemBase编号: 794160
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(c([nH]c(=O)[nH]1)CN(C1CC1)Cc1cc(OCC)ccc1)C(=O)OCC
• Canonical SMILES: CCOc1cccc(c1)CN(C1CC1)Cc1[nH]c(=O)[nH]c1C(=O)OCC
• InChI: InChI=1S/C19H25N3O4/c1-3-25-15-7-5-6-13(10-15)11-22(14-8-9-14)12-16-17(18(23)26-4-2)21-19(24)20-16/h5-7,10,14H,3-4,8-9,11-12H2,1-2H3,(H2,20,21,24)
• InChIKey: CDKRGPNFGYVQGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.851335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0051637
• LogD (pH = 7.4): 2.151617
• Log P: 2.2488704
• 摩尔折射率: 99.2928 cm^3
• 极化性: 37.897808 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: 3.28
• LOG S: -4.62
• 极化表面积: 87.42 Å^2
• 可自由旋转的化学键: 10