3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(propan-2-yl)propanamide

• ChemBase ID: 211451
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C19H21NO4/c1-10(2)20-18(21)6-5-13-12(4)15-7-14-11(3)9-23-16(14)8-17(15)24-19(13)22/h7-10H,5-6H2,1-4H3,(H,20,21)
• InChIKey: NEHPBCXDMHCBOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(propan-2-yl)propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-isopropylpropanamide

Database IDs

• PubChem SID: 164267361
• PubChem CID: 4838364

CALCULATED PROPERTIES

• Acid pKa: 15.063507
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9098606
• LogD (pH = 7.4): 2.9098616
• Log P: 2.9098616
• Molar Refractivity: 90.8237 cm^3
• Polarizability: 35.93323 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds