2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide

• ChemBase ID: 220442
• Molecular Formular: C29H34N2O6
• Molecular Mass: 506.59006
• Monoisotopic Mass: 506.24168682
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1ccc(CN3CCOCC3)cc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1ccc(cc1)CN1CCOCC1)c(=O)o2
• InChI: InChI=1S/C29H34N2O6/c1-18-22(15-25(32)30-20-7-5-19(6-8-20)17-31-11-13-35-14-12-31)28(33)36-27-21-9-10-29(2,3)37-23(21)16-24(34-4)26(18)27/h5-8,16H,9-15,17H2,1-4H3,(H,30,32)
• InChIKey: SEEHLVHNYCGONB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
• IUPAC Traditional name: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide

Database IDs

• PubChem SID: 164276352
• PubChem CID: 17572250

CALCULATED PROPERTIES

• Acid pKa: 10.875844
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2562854
• LogD (pH = 7.4): 3.5172548
• Log P: 3.6260962
• Molar Refractivity: 142.2426 cm^3
• Polarizability: 54.31386 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds