4-(3-amino-1-benzofuran-2-yl)-6-(propan-2-yl)-2H-chromen-2-one

• ChemBase ID: 216443
• Molecular Formular: C20H17NO3
• Molecular Mass: 319.35388
• Monoisotopic Mass: 319.12084341
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)C(C)C)c(c2c(o1)cccc2)N
• Canonical SMILES: O=c1oc2ccc(cc2c(c1)c1oc2c(c1N)cccc2)C(C)C
• InChI: InChI=1S/C20H17NO3/c1-11(2)12-7-8-17-14(9-12)15(10-18(22)23-17)20-19(21)13-5-3-4-6-16(13)24-20/h3-11H,21H2,1-2H3
• InChIKey: HGSPZWJDEPJLJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-amino-1-benzofuran-2-yl)-6-(propan-2-yl)-2H-chromen-2-one
• IUPAC Traditional name: 4-(3-amino-1-benzofuran-2-yl)-6-isopropylchromen-2-one

Database IDs

• PubChem SID: 164272353
• PubChem CID: 8016109

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.711766
• LogD (pH = 7.4): 3.711766
• Log P: 3.711766
• Molar Refractivity: 102.7111 cm^3
• Polarizability: 36.257004 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds