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

• ChemBase ID: 196935
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: o1c2cc(OC(=O)C(NC(=O)OCc3ccccc3)CCCC)ccc2ccc1=O
• Canonical SMILES: CCCCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-2-3-9-19(24-23(27)28-15-16-7-5-4-6-8-16)22(26)29-18-12-10-17-11-13-21(25)30-20(17)14-18/h4-8,10-14,19H,2-3,9,15H2,1H3,(H,24,27)
• InChIKey: JMWQVNNCROUIMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164252845
• PubChem CID: 4305568

CALCULATED PROPERTIES

• Acid pKa: 12.981573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6095257
• LogD (pH = 7.4): 4.6095247
• Log P: 4.6095257
• Molar Refractivity: 109.9406 cm^3
• Polarizability: 42.684795 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds