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

• ChemBase ID: 197841
• Molecular Formular: C27H29NO4
• Molecular Mass: 431.52346
• Monoisotopic Mass: 431.20965841
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C27H29NO4/c1-5-6-7-19-8-10-20(11-9-19)28-26(29)13-12-21-17(3)23-14-22-16(2)18(4)31-24(22)15-25(23)32-27(21)30/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,28,29)
• InChIKey: FYDKFZZAVDWAOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253751
• PubChem CID: 1752020

CALCULATED PROPERTIES

• Acid pKa: 14.50698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.2007356
• LogD (pH = 7.4): 6.2007356
• Log P: 6.2007356
• Molar Refractivity: 127.2086 cm^3
• Polarizability: 49.05529 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds