N-cyclopropyl-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

• ChemBase ID: 218250
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC1CC1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NC1CC1)c(=O)o2
• InChI: InChI=1S/C22H27NO5/c1-12-14(7-8-18(24)23-13-5-6-13)21(25)27-20-15-9-10-22(2,3)28-16(15)11-17(26-4)19(12)20/h11,13H,5-10H2,1-4H3,(H,23,24)
• InChIKey: DOAOSDXYPQKNFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

Database IDs

• PubChem SID: 164274160
• PubChem CID: 16408225

CALCULATED PROPERTIES

• Acid pKa: 14.926885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7957637
• LogD (pH = 7.4): 2.7957647
• Log P: 2.7957647
• Molar Refractivity: 104.8792 cm^3
• Polarizability: 40.68528 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