(2S)-1-{2-[(4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxamide

• ChemBase ID: 222161
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: N1(C(=O)COc2c3c(cc(=O)oc3cc(c2)C)C)[C@H](C(=O)N)CCC1
• Canonical SMILES: Cc1cc(OCC(=O)N2CCC[C@H]2C(=O)N)c2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H20N2O5/c1-10-6-13(17-11(2)8-16(22)25-14(17)7-10)24-9-15(21)20-5-3-4-12(20)18(19)23/h6-8,12H,3-5,9H2,1-2H3,(H2,19,23)/t12-/m0/s1
• InChIKey: DLHXWIMOKKVYMA-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{2-[(4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{2-[(4,7-dimethyl-2-oxochromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164278071
• PubChem CID: 39377725

CALCULATED PROPERTIES

• Acid pKa: 15.166007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8456916
• LogD (pH = 7.4): 0.8456916
• Log P: 0.8456916
• Molar Refractivity: 90.2283 cm^3
• Polarizability: 34.620575 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds