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

• ChemBase ID: 196671
• Molecular Formular: C26H27NO4
• Molecular Mass: 417.49688
• Monoisotopic Mass: 417.19400835
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C26H27NO4/c1-4-5-6-18-7-9-19(10-8-18)27-25(28)12-11-20-17(3)22-13-21-16(2)15-30-23(21)14-24(22)31-26(20)29/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,27,28)
• InChIKey: BVXPBDSGABLXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252581
• PubChem CID: 1749375

CALCULATED PROPERTIES

• Acid pKa: 14.50698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.0011744
• LogD (pH = 7.4): 6.0011744
• Log P: 6.0011744
• Molar Refractivity: 122.0589 cm^3
• Polarizability: 47.290703 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