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

• ChemBase ID: 214149
• Molecular Formular: C24H30N2O6
• Molecular Mass: 442.5048
• Monoisotopic Mass: 442.21038669
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCCCN1CCCC1=O
• InChI: InChI=1S/C24H30N2O6/c1-15-12-21(29)31-23-16-7-8-24(2,3)32-17(16)13-18(22(15)23)30-14-19(27)25-9-5-11-26-10-4-6-20(26)28/h12-13H,4-11,14H2,1-3H3,(H,25,27)
• InChIKey: VQVCZXBGWMRALG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270059
• PubChem CID: 4869535

CALCULATED PROPERTIES

• Acid pKa: 14.830163
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3762385
• LogD (pH = 7.4): 1.3762388
• Log P: 1.3762388
• Molar Refractivity: 118.5791 cm^3
• Polarizability: 45.609055 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds