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

• ChemBase ID: 220386
• Molecular Formular: C24H33NO7
• Molecular Mass: 447.52132
• Monoisotopic Mass: 447.2257024
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N(CC(O)C)CC(O)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)N(CC(O)C)CC(O)C)c(=O)o2
• InChI: InChI=1S/C24H33NO7/c1-13(26)11-25(12-14(2)27)20(28)9-17-15(3)21-19(30-6)10-18-16(22(21)31-23(17)29)7-8-24(4,5)32-18/h10,13-14,26-27H,7-9,11-12H2,1-6H3
• InChIKey: NKUWWUHVBUDHQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276296
• PubChem CID: 17572200

CALCULATED PROPERTIES

• Acid pKa: 14.454159
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5622534
• LogD (pH = 7.4): 1.5622535
• Log P: 1.5622535
• Molar Refractivity: 119.3859 cm^3
• Polarizability: 46.369545 Å^3
• Polar Surface Area: 105.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds