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

• ChemBase ID: 211949
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCC1OCCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCC1CCCO1
• InChI: InChI=1S/C21H23NO5/c1-11-13(3)26-18-9-19-16(7-15(11)18)12(2)17(21(24)27-19)8-20(23)22-10-14-5-4-6-25-14/h7,9,14H,4-6,8,10H2,1-3H3,(H,22,23)
• InChIKey: NKDBPLFNUJDCEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267859
• PubChem CID: 4839490

CALCULATED PROPERTIES

• Polarizability: 39.50814 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.644264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3100603
• LogD (pH = 7.4): 2.3100603
• Log P: 2.3100603
• Molar Refractivity: 100.4597 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds