4-[(diethylamino)methyl]-5-ethyl-N-[2-(4-hydroxyphenyl)ethyl]furan-2-carboxamide

• ChemBase编号: 624791
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(cc(oc1CC)C(=O)NCCc1ccc(cc1)O)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCCc1ccc(cc1)O)CC
• InChI: InChI=1S/C20H28N2O3/c1-4-18-16(14-22(5-2)6-3)13-19(25-18)20(24)21-12-11-15-7-9-17(23)10-8-15/h7-10,13,23H,4-6,11-12,14H2,1-3H3,(H,21,24)
• InChIKey: XPYDWCXRDYNMSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.525678
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5565353
• LogD (pH = 7.4): 2.3274384
• Log P: 3.0137167
• 摩尔折射率: 101.4861 cm^3
• 极化性: 38.247536 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -3.98
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 9