2-oxo-4-propyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

• ChemBase ID: 197330
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(NC(=O)OCc1ccccc1)CCC)CCC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2CCC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H27NO6/c1-3-8-18-14-23(27)32-22-15-19(12-13-20(18)22)31-24(28)21(9-4-2)26-25(29)30-16-17-10-6-5-7-11-17/h5-7,10-15,21H,3-4,8-9,16H2,1-2H3,(H,26,29)
• InChIKey: NWCRLYNIIHXQJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-propyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate
• IUPAC Traditional name: 2-oxo-4-propylchromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

Database IDs

• PubChem SID: 164253240
• PubChem CID: 3745168

CALCULATED PROPERTIES

• Acid pKa: 12.918052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.353489
• LogD (pH = 7.4): 5.3534875
• Log P: 5.353489
• Molar Refractivity: 118.8236 cm^3
• Polarizability: 46.35864 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds