6-oxo-6H-benzo[c]chromen-3-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 184838
• Molecular Formular: C24H19NO6
• Molecular Mass: 417.41076
• Monoisotopic Mass: 417.12123733
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(=O)CCNC(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCC(=O)Oc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C24H19NO6/c26-22(12-13-25-24(28)29-15-16-6-2-1-3-7-16)30-17-10-11-19-18-8-4-5-9-20(18)23(27)31-21(19)14-17/h1-11,14H,12-13,15H2,(H,25,28)
• InChIKey: SPUFFPTWGIJYTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-6H-benzo[c]chromen-3-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 6-oxobenzo[c]chromen-3-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164240748
• PubChem CID: 1556054

CALCULATED PROPERTIES

• Acid pKa: 14.513012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0080824
• LogD (pH = 7.4): 4.008082
• Log P: 4.0080824
• Molar Refractivity: 111.8106 cm^3
• Polarizability: 44.547646 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds