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

• ChemBase ID: 214741
• Molecular Formular: C25H23NO5
• Molecular Mass: 417.45382
• Monoisotopic Mass: 417.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H23NO5/c1-13-16(4)30-22-12-23-21(11-20(13)22)14(2)19(25(29)31-23)8-9-24(28)26-18-7-5-6-17(10-18)15(3)27/h5-7,10-12H,8-9H2,1-4H3,(H,26,28)
• InChIKey: YQILVRSVSYEFAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270651
• PubChem CID: 4968142

CALCULATED PROPERTIES

• Acid pKa: 13.863543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9112558
• LogD (pH = 7.4): 3.9112556
• Log P: 3.9112558
• Molar Refractivity: 118.7672 cm^3
• Polarizability: 45.48937 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds