N-(4-butoxyphenyl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 196353
• Molecular Formular: C27H29NO5
• Molecular Mass: 447.52286
• Monoisotopic Mass: 447.20457303
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C27H29NO5/c1-5-6-13-31-20-9-7-19(8-10-20)28-26(29)12-11-21-17(3)23-14-22-16(2)18(4)32-24(22)15-25(23)33-27(21)30/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,28,29)
• InChIKey: YRXOEKPCYSZKCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butoxyphenyl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(4-butoxyphenyl)-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164252263
• PubChem CID: 1800671

CALCULATED PROPERTIES

• Acid pKa: 14.762259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.519836
• LogD (pH = 7.4): 5.519836
• Log P: 5.519836
• Molar Refractivity: 128.7012 cm^3
• Polarizability: 49.798737 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds