N-(3-methoxyphenyl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 214247
• Molecular Formular: C23H21NO5
• Molecular Mass: 391.41654
• Monoisotopic Mass: 391.14197278
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1cc(OC)ccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: COc1cccc(c1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C23H21NO5/c1-12-11-28-21-14(3)22-18(9-17(12)21)13(2)19(23(26)29-22)10-20(25)24-15-6-5-7-16(8-15)27-4/h5-9,11H,10H2,1-4H3,(H,24,25)
• InChIKey: NPLPYPZIYVJJBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164270157
• PubChem CID: 4869721

CALCULATED PROPERTIES

• Acid pKa: 10.9378195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.065227
• LogD (pH = 7.4): 4.0651026
• Log P: 4.0652285
• Molar Refractivity: 110.1181 cm^3
• Polarizability: 42.433735 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