4-[(diethylamino)methyl]-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-5-ethylfuran-2-carboxamide

• ChemBase编号: 853724
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S1(=O)(=O)CC(NC(=O)c2oc(c(c2)CN(CC)CC)CC)C=C1
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NC1C=CS(=O)(=O)C1)CC
• InChI: InChI=1S/C16H24N2O4S/c1-4-14-12(10-18(5-2)6-3)9-15(22-14)16(19)17-13-7-8-23(20,21)11-13/h7-9,13H,4-6,10-11H2,1-3H3,(H,17,19)
• InChIKey: AIZWWWLRUOTLSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-ethylfuran-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-ethylfuran-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-5-ethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.318206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7378796
• LogD (pH = 7.4): 0.48375526
• Log P: 0.5811536
• 摩尔折射率: 90.5987 cm^3
• 极化性: 34.983727 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.33
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7