4-(3-amino-1-benzofuran-2-yl)-7,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 208241
• Molecular Formular: C19H15NO3
• Molecular Mass: 305.3273
• Monoisotopic Mass: 305.10519335
• SMILES: c1(c2c3c(oc(=O)c2)c(c(cc3)C)C)c(c2c(o1)cccc2)N
• Canonical SMILES: O=c1oc2c(C)c(C)ccc2c(c1)c1oc2c(c1N)cccc2
• InChI: InChI=1S/C19H15NO3/c1-10-7-8-12-14(9-16(21)23-18(12)11(10)2)19-17(20)13-5-3-4-6-15(13)22-19/h3-9H,20H2,1-2H3
• InChIKey: ZADGGWGKTTXYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-amino-1-benzofuran-2-yl)-7,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(3-amino-1-benzofuran-2-yl)-7,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164264151
• PubChem CID: 1783162

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4935994
• LogD (pH = 7.4): 3.4935997
• Log P: 3.4935997
• Molar Refractivity: 98.6027 cm^3
• Polarizability: 34.33635 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds