N-(oxolan-2-ylmethyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 213729
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCC1OCCC1)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NCC1CCCO1
• InChI: InChI=1S/C21H23NO5/c1-11-7-16-19(20-18(11)12(2)10-26-20)13(3)15(21(24)27-16)8-17(23)22-9-14-5-4-6-25-14/h7,10,14H,4-6,8-9H2,1-3H3,(H,22,23)
• InChIKey: MVLBPCRVTOUFLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164269639
• PubChem CID: 4868834

CALCULATED PROPERTIES

• Acid pKa: 14.63229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6239202
• LogD (pH = 7.4): 2.6239202
• Log P: 2.6239202
• Molar Refractivity: 100.3512 cm^3
• Polarizability: 39.511337 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds