(2S)-1-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 210030
• Molecular Formular: C26H23NO6
• Molecular Mass: 445.46392
• Monoisotopic Mass: 445.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C
• InChI: InChI=1S/C26H23NO6/c1-14-5-7-16(8-6-14)20-13-32-22-12-23-17(10-19(20)22)15(2)18(26(31)33-23)11-24(28)27-9-3-4-21(27)25(29)30/h5-8,10,12-13,21H,3-4,9,11H2,1-2H3,(H,29,30)/t21-/m0/s1
• InChIKey: QBJSOXNWANIQRX-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-{2-[5-methyl-3-(4-methylphenyl)-7-oxofuro[3,2-g]chromen-6-yl]acetyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164265940
• PubChem CID: 6353020

CALCULATED PROPERTIES

• Acid pKa: 3.372748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.544935
• LogD (pH = 7.4): 0.24890354
• Log P: 3.6585484
• Molar Refractivity: 120.4591 cm^3
• Polarizability: 48.50674 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds