N-[4-(2-hydroxyethyl)phenyl]-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 220921
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1ccc(cc1)CCO)C)cc1c(c2C)occ1C
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C25H25NO5/c1-14-13-30-23-16(3)24-21(12-20(14)23)15(2)19(25(29)31-24)8-9-22(28)26-18-6-4-17(5-7-18)10-11-27/h4-7,12-13,27H,8-11H2,1-3H3,(H,26,28)
• InChIKey: ICJRPWGPBSFQEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-hydroxyethyl)phenyl]-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-[4-(2-hydroxyethyl)phenyl]-3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164276831
• PubChem CID: 4868893

CALCULATED PROPERTIES

• Acid pKa: 14.397528
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.18878
• LogD (pH = 7.4): 4.18878
• Log P: 4.18878
• Molar Refractivity: 119.8268 cm^3
• Polarizability: 45.980885 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