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

• ChemBase ID: 196364
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C20H23NO5/c1-11-13(3)25-17-10-18-16(9-15(11)17)12(2)14(20(23)26-18)5-6-19(22)21-7-8-24-4/h9-10H,5-8H2,1-4H3,(H,21,22)
• InChIKey: JJOCTLOTOPSIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252274
• PubChem CID: 1800694

CALCULATED PROPERTIES

• Acid pKa: 15.014727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.289064
• LogD (pH = 7.4): 2.2890644
• Log P: 2.2890644
• Molar Refractivity: 97.8495 cm^3
• Polarizability: 38.393845 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds