(2S)-1-{2-[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxamide

• ChemBase ID: 184606
• Molecular Formular: C23H22N2O6
• Molecular Mass: 422.43058
• Monoisotopic Mass: 422.14778643
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N1[C@H](C(=O)N)CCC1)cc2)Oc1ccccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C23H22N2O6/c1-14-22(31-15-6-3-2-4-7-15)21(27)17-10-9-16(12-19(17)30-14)29-13-20(26)25-11-5-8-18(25)23(24)28/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3,(H2,24,28)/t18-/m0/s1
• InChIKey: DMQAYMUZSDBJJE-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{2-[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{2-[(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164240516
• PubChem CID: 16396026

CALCULATED PROPERTIES

• Acid pKa: 15.10773
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6780975
• LogD (pH = 7.4): 1.6780975
• Log P: 1.6780975
• Molar Refractivity: 112.691 cm^3
• Polarizability: 43.01564 Å^3
• Polar Surface Area: 108.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds