N-[3-(1H-imidazol-1-yl)propyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 214318
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCCn1cncc1
• InChI: InChI=1S/C23H27N3O4/c1-15-17-11-16-5-6-23(2,3)30-19(16)13-20(17)29-22(28)18(15)12-21(27)25-7-4-9-26-10-8-24-14-26/h8,10-11,13-14H,4-7,9,12H2,1-3H3,(H,25,27)
• InChIKey: DXPOVDRUAMLMMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164270228
• PubChem CID: 4869819

CALCULATED PROPERTIES

• Acid pKa: 14.693856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4773531
• LogD (pH = 7.4): 1.9415239
• Log P: 2.0101893
• Molar Refractivity: 113.4097 cm^3
• Polarizability: 43.45349 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds