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

• ChemBase编号: 451955
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(cc(oc1CC)C(=O)NCCc1nc[nH]c1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCCc1c[nH]cn1)CC
• InChI: InChI=1S/C17H26N4O2/c1-4-15-13(11-21(5-2)6-3)9-16(23-15)17(22)19-8-7-14-10-18-12-20-14/h9-10,12H,4-8,11H2,1-3H3,(H,18,20)(H,19,22)
• InChIKey: AYZPZZPLAZJVHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.072032
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0182621
• LogD (pH = 7.4): 0.49293208
• Log P: 1.409393
• 摩尔折射率: 91.8822 cm^3
• 极化性: 34.46606 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.89
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 9