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

• ChemBase ID: 488871
• Molecular Formular: C21H28N2O5
• Molecular Mass: 388.45742
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({4-[(diethylamino)methyl]-5-ethylfuran-2-yl}formamido)ethoxy]benzoic acid
• IUPAC Traditional name: 3-[2-({4-[(diethylamino)methyl]-5-ethylfuran-2-yl}formamido)ethoxy]benzoic acid
• Synonyms: 3-[2-({4-[(diethylamino)methyl]-5-ethyl-2-furoyl}amino)ethoxy]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.838228
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.05716253
• LogD (pH = 7.4): 0.012419695
• Log P: 0.060901865
• Molar Refractivity: 107.946 cm^3
• Polarizability: 40.676254 Å^3
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.6
• LOG S: -3.4
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 11