5-ethoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 827438
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: c1(C(=O)N(Cc2nc(c[nH]2)C)C)oc(cc1)OCC
• Canonical SMILES: CCOc1ccc(o1)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C13H17N3O3/c1-4-18-12-6-5-10(19-12)13(17)16(3)8-11-14-7-9(2)15-11/h5-7H,4,8H2,1-3H3,(H,14,15)
• InChIKey: OTMCHSJAXUCTOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-ethoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]furan-2-carboxamide
• 别名: 5-ethoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.999261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19783601
• LogD (pH = 7.4): 0.41124877
• Log P: 0.4304523
• 摩尔折射率: 69.2717 cm^3
• 极化性: 26.310213 Å^3
• 极化表面积: 71.36 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.83
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 3