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

• ChemBase编号: 816962
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(cc(oc1CC)C(=O)NCc1nnc(o1)C)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCc1nnc(o1)C)CC
• InChI: InChI=1S/C16H24N4O3/c1-5-13-12(10-20(6-2)7-3)8-14(23-13)16(21)17-9-15-19-18-11(4)22-15/h8H,5-7,9-10H2,1-4H3,(H,17,21)
• InChIKey: SKDAACJVZUKSTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.850593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.250649
• LogD (pH = 7.4): -0.4765141
• Log P: 0.38704923
• 摩尔折射率: 89.4435 cm^3
• 极化性: 32.72969 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.92
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 8