N-(3-hydroxypropyl)-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 211762
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCO)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: Cc1c(CCC(=O)NCCCO)c(=O)oc2c1cc1c(C)c(oc1c2C)C
• InChI: InChI=1S/C21H25NO5/c1-11-14(4)26-19-13(3)20-17(10-16(11)19)12(2)15(21(25)27-20)6-7-18(24)22-8-5-9-23/h10,23H,5-9H2,1-4H3,(H,22,24)
• InChIKey: NXWFEAOFOODWSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164267672
• PubChem CID: 4839073

CALCULATED PROPERTIES

• Acid pKa: 15.121836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.219318
• LogD (pH = 7.4): 2.2193189
• Log P: 2.2193189
• Molar Refractivity: 103.0049 cm^3
• Polarizability: 40.086353 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds