4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate

• ChemBase ID: 197245
• Molecular Formular: C25H35NO6
• Molecular Mass: 445.5485
• Monoisotopic Mass: 445.24643785
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(=O)CCCCCNC(=O)OC(C)(C)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(=O)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H35NO6/c1-6-7-11-18-16-22(28)31-23-17(2)20(14-13-19(18)23)30-21(27)12-9-8-10-15-26-24(29)32-25(3,4)5/h13-14,16H,6-12,15H2,1-5H3,(H,26,29)
• InChIKey: RHGDFIVJEWKIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 4-butyl-8-methyl-2-oxochromen-7-yl 6-[(tert-butoxycarbonyl)amino]hexanoate

Database IDs

• PubChem SID: 164253155
• PubChem CID: 3595643

CALCULATED PROPERTIES

• Acid pKa: 15.212973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.5199213
• LogD (pH = 7.4): 5.5199213
• Log P: 5.5199213
• Molar Refractivity: 122.6963 cm^3
• Polarizability: 47.747463 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds