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

• ChemBase编号: 845669
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(oc(c(c1)CN(CC)CC)CC)C(=O)N(Cc1nc(on1)CC)C
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N(Cc1noc(n1)CC)C)CC
• InChI: InChI=1S/C18H28N4O3/c1-6-14-13(11-22(8-3)9-4)10-15(24-14)18(23)21(5)12-16-19-17(7-2)25-20-16/h10H,6-9,11-12H2,1-5H3
• InChIKey: AVHJSAWEPCCGSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21919036
• LogD (pH = 7.4): 1.5712779
• Log P: 2.4325585
• 摩尔折射率: 98.8413 cm^3
• 极化性: 36.39467 Å^3
• 极化表面积: 75.61 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: 0
• Log P: 1.99
• LOG S: -3.44
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 9