2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)benzamide

• ChemBase ID: 219494
• Molecular Formular: C24H22N2O5
• Molecular Mass: 418.44188
• Monoisotopic Mass: 418.15287181
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1c(C(=O)N)cccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C24H22N2O5/c1-12-11-30-21-14(3)22-18(10-17(12)21)13(2)15(24(29)31-22)8-9-20(27)26-19-7-5-4-6-16(19)23(25)28/h4-7,10-11H,8-9H2,1-3H3,(H2,25,28)(H,26,27)
• InChIKey: JSAQTEVDABUZGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)benzamide
• IUPAC Traditional name: 2-(3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)benzamide

Database IDs

• PubChem SID: 164275404
• PubChem CID: 4869373

CALCULATED PROPERTIES

• Acid pKa: 12.634088
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1681085
• LogD (pH = 7.4): 4.1681066
• Log P: 4.1681085
• Molar Refractivity: 117.3343 cm^3
• Polarizability: 44.59468 Å^3
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds