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

• ChemBase ID: 214406
• Molecular Formular: C21H27NO4
• Molecular Mass: 357.44338
• Monoisotopic Mass: 357.19400835
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)C
• InChI: InChI=1S/C21H27NO4/c1-6-12(2)22-19(23)10-16-13(3)15-9-14-7-8-21(4,5)26-17(14)11-18(15)25-20(16)24/h9,11-12H,6-8,10H2,1-5H3,(H,22,23)
• InChIKey: SKZACRWNFIJPPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270316
• PubChem CID: 4869954

CALCULATED PROPERTIES

• Acid pKa: 14.694755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.339208
• LogD (pH = 7.4): 3.3392081
• Log P: 3.3392081
• Molar Refractivity: 100.2952 cm^3
• Polarizability: 38.875664 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds