4-(3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamido)benzamide

• ChemBase ID: 222074
• Molecular Formular: C25H26N2O5
• Molecular Mass: 434.48434
• Monoisotopic Mass: 434.18417194
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C25H26N2O5/c1-14-18(8-9-22(28)27-17-6-4-15(5-7-17)23(26)29)24(30)31-21-13-20-16(12-19(14)21)10-11-25(2,3)32-20/h4-7,12-13H,8-11H2,1-3H3,(H2,26,29)(H,27,28)
• InChIKey: WMGGAQBYFPSORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamido)benzamide
• IUPAC Traditional name: 4-(3-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}propanamido)benzamide

Database IDs

• PubChem SID: 164277984
• PubChem CID: 39377625

CALCULATED PROPERTIES

• Acid pKa: 13.548248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.35608
• LogD (pH = 7.4): 3.3560798
• Log P: 3.35608
• Molar Refractivity: 121.8416 cm^3
• Polarizability: 45.777565 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds