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

• ChemBase ID: 213540
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(c1ccccc1)O)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCC(c1ccccc1)O
• InChI: InChI=1S/C25H25NO5/c1-14-13-30-23-16(3)24-20(11-19(14)23)15(2)18(25(29)31-24)9-10-22(28)26-12-21(27)17-7-5-4-6-8-17/h4-8,11,13,21,27H,9-10,12H2,1-3H3,(H,26,28)
• InChIKey: XQRFSXNQASNPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269450
• PubChem CID: 4967562

CALCULATED PROPERTIES

• Acid pKa: 14.06416
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7440376
• LogD (pH = 7.4): 3.7440379
• Log P: 3.744038
• Molar Refractivity: 117.2726 cm^3
• Polarizability: 46.067593 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