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

• ChemBase ID: 220234
• Molecular Formular: C22H29NO5
• Molecular Mass: 387.46936
• Monoisotopic Mass: 387.20457303
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCCC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: CCCCNC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C22H29NO5/c1-6-7-10-23-18(24)11-15-13(2)19-17(26-5)12-16-14(20(19)27-21(15)25)8-9-22(3,4)28-16/h12H,6-11H2,1-5H3,(H,23,24)
• InChIKey: HRHBRMVWRHJCLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276144
• PubChem CID: 17572059

CALCULATED PROPERTIES

• Acid pKa: 14.653286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2095304
• LogD (pH = 7.4): 3.2095304
• Log P: 3.2095304
• Molar Refractivity: 106.9406 cm^3
• Polarizability: 41.407192 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds