N-(3-methylbutyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 214123
• Molecular Formular: C22H29NO4
• Molecular Mass: 371.46996
• Monoisotopic Mass: 371.20965841
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)C
• InChI: InChI=1S/C22H29NO4/c1-13(2)7-9-23-20(24)11-17-14(3)16-10-15-6-8-22(4,5)27-18(15)12-19(16)26-21(17)25/h10,12-13H,6-9,11H2,1-5H3,(H,23,24)
• InChIKey: CDMXWKWGOUUYJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-(3-methylbutyl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164270033
• PubChem CID: 4869502

CALCULATED PROPERTIES

• Acid pKa: 14.770663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6542208
• LogD (pH = 7.4): 3.6542208
• Log P: 3.6542208
• Molar Refractivity: 105.026 cm^3
• Polarizability: 40.71555 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds