N-propyl-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 195868
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCC
• Canonical SMILES: CCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C20H23NO4/c1-5-8-21-19(22)7-6-14-12(3)16-9-15-11(2)13(4)24-17(15)10-18(16)25-20(14)23/h9-10H,5-8H2,1-4H3,(H,21,22)
• InChIKey: LTVKJZGRUPWVMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-propyl-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164251778
• PubChem CID: 1799553

CALCULATED PROPERTIES

• Acid pKa: 15.176008
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2153692
• LogD (pH = 7.4): 3.2153702
• Log P: 3.2153702
• Molar Refractivity: 96.0786 cm^3
• Polarizability: 37.69655 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds