4-[({4-[(diethylamino)methyl]-5-ethylfuran-2-yl}formamido)methyl]benzoic acid

• ChemBase编号: 602085
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(cc(oc1CC)C(=O)NCc1ccc(C(=O)O)cc1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCc1ccc(cc1)C(=O)O)CC
• InChI: InChI=1S/C20H26N2O4/c1-4-17-16(13-22(5-2)6-3)11-18(26-17)19(23)21-12-14-7-9-15(10-8-14)20(24)25/h7-11H,4-6,12-13H2,1-3H3,(H,21,23)(H,24,25)
• InChIKey: FIRNRCRRCWERRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({4-[(diethylamino)methyl]-5-ethylfuran-2-yl}formamido)methyl]benzoic acid
• IUPAC传统名: 4-[({4-[(diethylamino)methyl]-5-ethylfuran-2-yl}formamido)methyl]benzoic acid
• 别名: 4-[({4-[(diethylamino)methyl]-5-ethyl-2-furoyl}amino)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.065196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13905714
• LogD (pH = 7.4): 0.09932733
• Log P: 0.14636295
• 摩尔折射率: 102.0064 cm^3
• 极化性: 38.1373 Å^3
• 极化表面积: 82.78 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: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.96
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 9