N-[3-(1-hydroxyethyl)phenyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 218705
• Molecular Formular: C25H27NO5
• Molecular Mass: 421.48558
• Monoisotopic Mass: 421.18892297
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)Nc1cc(C(O)C)ccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)Nc1cccc(c1)C(O)C
• InChI: InChI=1S/C25H27NO5/c1-14-19-11-17-8-9-25(3,4)31-21(17)13-22(19)30-24(29)20(14)12-23(28)26-18-7-5-6-16(10-18)15(2)27/h5-7,10-11,13,15,27H,8-9,12H2,1-4H3,(H,26,28)
• InChIKey: ZTZPHVRSZSHYJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1-hydroxyethyl)phenyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-[3-(1-hydroxyethyl)phenyl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164274615
• PubChem CID: 16408657

CALCULATED PROPERTIES

• Acid pKa: 10.955586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.710095
• LogD (pH = 7.4): 3.7099757
• Log P: 3.7100964
• Molar Refractivity: 119.3969 cm^3
• Polarizability: 45.389095 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds