8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

• ChemBase ID: 197029
• Molecular Formular: C27H25NO7
• Molecular Mass: 475.4899
• Monoisotopic Mass: 475.16310215
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C(NC(=O)OCc1ccccc1)CCC)cc3)ccc(c2)OC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1)oc(=O)c1c2ccc(c1)OC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H25NO7/c1-3-7-23(28-27(31)33-16-17-8-5-4-6-9-17)26(30)34-19-11-13-21-20-12-10-18(32-2)14-22(20)25(29)35-24(21)15-19/h4-6,8-15,23H,3,7,16H2,1-2H3,(H,28,31)
• InChIKey: RXJCBCVXFFUMIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate
• IUPAC Traditional name: 8-methoxy-6-oxobenzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

Database IDs

• PubChem SID: 164252939
• PubChem CID: 3776955

CALCULATED PROPERTIES

• Acid pKa: 12.8551445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1492534
• LogD (pH = 7.4): 5.149252
• Log P: 5.1492534
• Molar Refractivity: 127.1933 cm^3
• Polarizability: 50.749687 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds