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

• ChemBase ID: 219975
• Molecular Formular: C22H29NO5
• Molecular Mass: 387.46936
• Monoisotopic Mass: 387.20457303
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC(CC)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: CCC(NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C)C
• InChI: InChI=1S/C22H29NO5/c1-7-12(2)23-18(24)10-15-13(3)19-17(26-6)11-16-14(20(19)27-21(15)25)8-9-22(4,5)28-16/h11-12H,7-10H2,1-6H3,(H,23,24)
• InChIKey: KOXRWVBPDPERLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275885
• PubChem CID: 17571841

CALCULATED PROPERTIES

• Acid pKa: 14.595555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1815367
• LogD (pH = 7.4): 3.1815367
• Log P: 3.1815367
• Molar Refractivity: 106.7584 cm^3
• Polarizability: 41.407192 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds