methyl 4-(3-amino-5-methoxy-1-benzofuran-2-yl)-4-oxobutanoate

• ChemBase ID: 192782
• Molecular Formular: C14H15NO5
• Molecular Mass: 277.2726
• Monoisotopic Mass: 277.09502259
• SMILES: c1(c(c2c(o1)ccc(c2)OC)N)C(=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)c1oc2c(c1N)cc(cc2)OC
• InChI: InChI=1S/C14H15NO5/c1-18-8-3-5-11-9(7-8)13(15)14(20-11)10(16)4-6-12(17)19-2/h3,5,7H,4,6,15H2,1-2H3
• InChIKey: LKHCWMSDKRCJDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-amino-5-methoxy-1-benzofuran-2-yl)-4-oxobutanoate
• IUPAC Traditional name: methyl 4-(3-amino-5-methoxy-1-benzofuran-2-yl)-4-oxobutanoate

Database IDs

• PubChem SID: 164248692
• PubChem CID: 906295

CALCULATED PROPERTIES

• Acid pKa: 12.371174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2441773
• LogD (pH = 7.4): 1.2441728
• Log P: 1.2441775
• Molar Refractivity: 72.0054 cm^3
• Polarizability: 28.416714 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds