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

• ChemBase编号: 407142
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: c1(cc(oc1CC)C(=O)NCC(=C)C)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCC(=C)C)CC
• InChI: InChI=1S/C16H26N2O2/c1-6-14-13(11-18(7-2)8-3)9-15(20-14)16(19)17-10-12(4)5/h9H,4,6-8,10-11H2,1-3,5H3,(H,17,19)
• InChIKey: PTTFDUCFDUZEJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.252644
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.17858623
• LogD (pH = 7.4): 1.5955486
• Log P: 2.4595163
• 摩尔折射率: 83.5823 cm^3
• 极化性: 31.491238 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.86
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 8