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

• ChemBase ID: 212926
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCO)C)cc1c(c2C)occ1C
• Canonical SMILES: OCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C20H23NO5/c1-11-10-25-18-13(3)19-16(9-15(11)18)12(2)14(20(24)26-19)5-6-17(23)21-7-4-8-22/h9-10,22H,4-8H2,1-3H3,(H,21,23)
• InChIKey: ZVPHHVVPOAGOCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268836
• PubChem CID: 4966203

CALCULATED PROPERTIES

• Acid pKa: 15.112827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0197566
• LogD (pH = 7.4): 2.0197575
• Log P: 2.0197577
• Molar Refractivity: 97.8552 cm^3
• Polarizability: 38.32458 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