N,4-dimethyl-N-[2-(4-methylphenoxy)ethyl]-1H-imidazole-5-carboxamide

• ChemBase编号: 379607
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(C(=O)N(CCOc2ccc(cc2)C)C)c(nc[nH]1)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)c1[nH]cnc1C)C
• InChI: InChI=1S/C15H19N3O2/c1-11-4-6-13(7-5-11)20-9-8-18(3)15(19)14-12(2)16-10-17-14/h4-7,10H,8-9H2,1-3H3,(H,16,17)
• InChIKey: TVKNORNKUVCDHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[2-(4-methylphenoxy)ethyl]-1H-imidazole-5-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[2-(4-methylphenoxy)ethyl]-3H-imidazole-4-carboxamide
• 别名: N,4-dimethyl-N-[2-(4-methylphenoxy)ethyl]-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.926548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2298839
• LogD (pH = 7.4): 1.3594942
• Log P: 1.3616105
• 摩尔折射率: 77.947 cm^3
• 极化性: 29.311829 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.76
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5