methyl 5-{[(3-methoxyphenyl)amino]methyl}furan-2-carboxylate

• ChemBase ID: 124938
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: c1(oc(cc1)CNc1cc(OC)ccc1)C(=O)OC
• Canonical SMILES: COc1cccc(c1)NCc1ccc(o1)C(=O)OC
• InChI: InChI=1S/C14H15NO4/c1-17-11-5-3-4-10(8-11)15-9-12-6-7-13(19-12)14(16)18-2/h3-8,15H,9H2,1-2H3
• InChIKey: JIACCOZONROCEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(3-methoxyphenyl)amino]methyl}furan-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(3-methoxyphenyl)amino]methyl}furan-2-carboxylate
• Synonyms: methyl 5-(((3-methoxyphenyl)amino)methyl)furan-2-carboxylate

Database IDs

• PubChem SID: 162219291
• PubChem CID: 43222322

CALCULATED PROPERTIES

• Acid pKa: 18.606085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9958776
• LogD (pH = 7.4): 1.9965421
• Log P: 1.9965506
• Molar Refractivity: 71.6213 cm^3
• Polarizability: 26.738428 Å^3
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true