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

• ChemBase ID: 198209
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(NC(=O)OCc1ccccc1)CCCC)CC
• Canonical SMILES: CCCCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2CC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H27NO6/c1-3-5-11-21(26-25(29)30-16-17-9-7-6-8-10-17)24(28)31-19-12-13-20-18(4-2)14-23(27)32-22(20)15-19/h6-10,12-15,21H,3-5,11,16H2,1-2H3,(H,26,29)
• InChIKey: QRAYIYGWOHUYFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 4-ethyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164254119
• PubChem CID: 3734123

CALCULATED PROPERTIES

• Acid pKa: 12.969177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.353489
• LogD (pH = 7.4): 5.353488
• Log P: 5.353489
• Molar Refractivity: 118.8236 cm^3
• Polarizability: 46.35865 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