methyl (2S)-2-[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)formamido]propanoate

• ChemBase ID: 225967
• Molecular Formular: C21H19NO5
• Molecular Mass: 365.37926
• Monoisotopic Mass: 365.12632271
• SMILES: c12oc(c(c(=O)c2cccc1C(=O)N[C@H](C(=O)OC)C)C)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C)C
• InChI: InChI=1S/C21H19NO5/c1-12-17(23)15-10-7-11-16(20(24)22-13(2)21(25)26-3)19(15)27-18(12)14-8-5-4-6-9-14/h4-11,13H,1-3H3,(H,22,24)/t13-/m0/s1
• InChIKey: KFLIGZAGPHBLIV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)formamido]propanoate
• IUPAC Traditional name: methyl (2S)-2-[(3-methyl-4-oxo-2-phenylchromen-8-yl)formamido]propanoate

Database IDs

• PubChem SID: 164281877
• PubChem CID: 71691962

CALCULATED PROPERTIES

• Acid pKa: 13.536766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6298935
• LogD (pH = 7.4): 2.6298933
• Log P: 2.6298935
• Molar Refractivity: 100.651 cm^3
• Polarizability: 38.08645 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds