3-[2-({4-[(diethylamino)methyl]-5-ethylfuran-2-yl}formamido)ethoxy]benzoic acid

• ChemBase编号: 488871
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: c1(cc(oc1CC)C(=O)NCCOc1cc(C(=O)O)ccc1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCCOc1cccc(c1)C(=O)O)CC
• InChI: InChI=1S/C21H28N2O5/c1-4-18-16(14-23(5-2)6-3)13-19(28-18)20(24)22-10-11-27-17-9-7-8-15(12-17)21(25)26/h7-9,12-13H,4-6,10-11,14H2,1-3H3,(H,22,24)(H,25,26)
• InChIKey: INRAPYMLENYHEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({4-[(diethylamino)methyl]-5-ethylfuran-2-yl}formamido)ethoxy]benzoic acid
• IUPAC传统名: 3-[2-({4-[(diethylamino)methyl]-5-ethylfuran-2-yl}formamido)ethoxy]benzoic acid
• 别名: 3-[2-({4-[(diethylamino)methyl]-5-ethyl-2-furoyl}amino)ethoxy]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.838228
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.05716253
• LogD (pH = 7.4): 0.012419695
• Log P: 0.060901865
• 摩尔折射率: 107.946 cm^3
• 极化性: 40.676254 Å^3
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.4
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 11