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

• ChemBase ID: 214649
• Molecular Formular: C25H32N2O6
• Molecular Mass: 456.53138
• Monoisotopic Mass: 456.22603675
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCCCN2C(=O)CCC2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)NCCCN1CCCC1=O
• InChI: InChI=1S/C25H32N2O6/c1-15-16(2)24(30)32-23-17-8-9-25(3,4)33-18(17)13-19(22(15)23)31-14-20(28)26-10-6-12-27-11-5-7-21(27)29/h13H,5-12,14H2,1-4H3,(H,26,28)
• InChIKey: SOUBUKREISYIOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270559
• PubChem CID: 4967997

CALCULATED PROPERTIES

• Acid pKa: 14.873409
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.771789
• LogD (pH = 7.4): 1.7717893
• Log P: 1.7717893
• Molar Refractivity: 122.9362 cm^3
• Polarizability: 47.442905 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