(2R)-1-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoyl)pyrrolidine-2-carboxamide

• ChemBase ID: 222491
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N1[C@@H](C(=O)N)CCC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C22H26N2O5/c1-13(2)12-28-15-6-7-16-14(3)17(22(27)29-19(16)11-15)8-9-20(25)24-10-4-5-18(24)21(23)26/h6-7,11,18H,1,4-5,8-10,12H2,2-3H3,(H2,23,26)/t18-/m1/s1
• InChIKey: LFOLNTRKOGECNX-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-1-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanoyl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164278401
• PubChem CID: 39378152

CALCULATED PROPERTIES

• Acid pKa: 15.512117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7933437
• LogD (pH = 7.4): 1.793344
• Log P: 1.793344
• Molar Refractivity: 107.7717 cm^3
• Polarizability: 41.782963 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds