N-[3-(1H-imidazol-1-yl)propyl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

• ChemBase ID: 220858
• Molecular Formular: C25H31N3O5
• Molecular Mass: 453.53074
• Monoisotopic Mass: 453.22637111
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCn1cncc1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NCCCn1cncc1)c(=O)o2
• InChI: InChI=1S/C25H31N3O5/c1-16-17(6-7-21(29)27-10-5-12-28-13-11-26-15-28)24(30)32-23-18-8-9-25(2,3)33-19(18)14-20(31-4)22(16)23/h11,13-15H,5-10,12H2,1-4H3,(H,27,29)
• InChIKey: KPFFWJJBUUDPPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

Database IDs

• PubChem SID: 164276768
• PubChem CID: 42506933

CALCULATED PROPERTIES

• Acid pKa: 15.072196
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7642496
• LogD (pH = 7.4): 2.2284214
• Log P: 2.2970867
• Molar Refractivity: 124.4739 cm^3
• Polarizability: 47.826122 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds