N-(oxolan-2-ylmethyl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 198029
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCC1CCCO1
• InChI: InChI=1S/C22H25NO5/c1-12-14(3)27-19-10-20-18(9-17(12)19)13(2)16(22(25)28-20)6-7-21(24)23-11-15-5-4-8-26-15/h9-10,15H,4-8,11H2,1-3H3,(H,23,24)
• InChIKey: PAUKSRVEPWJXFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164253939
• PubChem CID: 4266885

CALCULATED PROPERTIES

• Acid pKa: 15.04656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.754628
• LogD (pH = 7.4): 2.754629
• Log P: 2.754629
• Molar Refractivity: 105.0607 cm^3
• Polarizability: 41.34761 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds