2-oxo-4-propyl-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

• ChemBase ID: 196754
• Molecular Formular: C28H27NO6S
• Molecular Mass: 505.58208
• Monoisotopic Mass: 505.15590859
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)CCC)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C28H27NO6S/c1-3-7-21-17-27(30)35-26-18-22(12-15-24(21)26)34-28(31)25(16-20-8-5-4-6-9-20)29-36(32,33)23-13-10-19(2)11-14-23/h4-6,8-15,17-18,25,29H,3,7,16H2,1-2H3/t25-/m1/s1
• InChIKey: PLLUCEWMYNXAIN-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-propyl-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate
• IUPAC Traditional name: 2-oxo-4-propylchromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

Database IDs

• PubChem SID: 164252664
• PubChem CID: 1749527

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.821941
• LogD (pH = 7.4): 5.821525
• Log P: 5.821946
• Molar Refractivity: 136.8726 cm^3
• Polarizability: 53.719242 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds