7-methyl-2-oxo-4-propyl-2H-chromen-5-yl 4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 207313
• Molecular Formular: C26H35NO6
• Molecular Mass: 457.5592
• Monoisotopic Mass: 457.24643785
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)C1CC[C@H](CNC(=O)OC(C)(C)C)CC1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OC(=O)C1CC[C@H](CC1)CNC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C26H35NO6/c1-6-7-19-14-22(28)31-20-12-16(2)13-21(23(19)20)32-24(29)18-10-8-17(9-11-18)15-27-25(30)33-26(3,4)5/h12-14,17-18H,6-11,15H2,1-5H3,(H,27,30)/t17-,18?
• InChIKey: ZSYCZESWPLIUAA-FNGKDXACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-oxo-4-propyl-2H-chromen-5-yl 4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 7-methyl-2-oxo-4-propylchromen-5-yl 4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164263223
• PubChem CID: 1779346

CALCULATED PROPERTIES

• Acid pKa: 15.093315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.519586
• LogD (pH = 7.4): 5.519586
• Log P: 5.519586
• Molar Refractivity: 125.3392 cm^3
• Polarizability: 48.86251 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds