N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 482025
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)N(CCOc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)c1c[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H19N3O4/c1-3-21-12-6-4-5-7-13(12)22-9-8-18(2)14(19)11-10-16-15(20)17-11/h4-7,10H,3,8-9H2,1-2H3,(H2,16,17,20)
• InChIKey: WOUOVXFDWBYHMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.1239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7432514
• LogD (pH = 7.4): 0.7358383
• Log P: 0.7433471
• 摩尔折射率: 81.0295 cm^3
• 极化性: 30.889992 Å^3
• 极化表面积: 79.9 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: 1.37
• LOG S: -3.62
• 极化表面积: 87.42 Å^2
• 可自由旋转的化学键: 5