2-[2-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]acetic acid

• ChemBase ID: 199830
• Molecular Formular: C25H22N2O7
• Molecular Mass: 462.45138
• Monoisotopic Mass: 462.14270105
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(NCC(=O)NCC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C25H22N2O7/c1-14-16(7-8-22(28)26-11-23(29)27-12-24(30)31)25(32)34-21-10-20-18(9-17(14)21)19(13-33-20)15-5-3-2-4-6-15/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,26,28)(H,27,29)(H,30,31)
• InChIKey: NCKOMHLIYXBDNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]acetic acid
• IUPAC Traditional name: [2-(3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)acetamido]acetic acid

Database IDs

• PubChem SID: 164255740
• PubChem CID: 1756367

CALCULATED PROPERTIES

• Acid pKa: 3.707104
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.14896637
• LogD (pH = 7.4): -1.659619
• Log P: 1.6429826
• Molar Refractivity: 120.6394 cm^3
• Polarizability: 48.690186 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds