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

• ChemBase ID: 213799
• Molecular Formular: C27H29NO5
• Molecular Mass: 447.52286
• Monoisotopic Mass: 447.20457303
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCOC)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: COCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C27H29NO5/c1-16-20(11-12-23(29)28-13-8-14-31-4)27(30)33-25-17(2)26-22(15-21(16)25)24(18(3)32-26)19-9-6-5-7-10-19/h5-7,9-10,15H,8,11-14H2,1-4H3,(H,28,29)
• InChIKey: ZNCQNJILTIDJPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(3-methoxypropyl)-3-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164269709
• PubChem CID: 4868946

CALCULATED PROPERTIES

• Acid pKa: 15.4592085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9962485
• LogD (pH = 7.4): 3.9962494
• Log P: 3.9962494
• Molar Refractivity: 127.8511 cm^3
• Polarizability: 51.201283 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds