4-[(diethylamino)methyl]-5-ethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 770958
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(cc(oc1CC)C(=O)NCc1oc(nn1)c1ccccc1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCc1nnc(o1)c1ccccc1)CC
• InChI: InChI=1S/C21H26N4O3/c1-4-17-16(14-25(5-2)6-3)12-18(27-17)20(26)22-13-19-23-24-21(28-19)15-10-8-7-9-11-15/h7-12H,4-6,13-14H2,1-3H3,(H,22,26)
• InChIKey: FPMGKMCJZOMJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]furan-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-5-ethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.849393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3489434
• LogD (pH = 7.4): 1.4251914
• Log P: 2.2887547
• 摩尔折射率: 120.1044 cm^3
• 极化性: 41.19523 Å^3
• 极化表面积: 84.4 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: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.93
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 9