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

• ChemBase ID: 195914
• Molecular Formular: C29H29NO6S
• Molecular Mass: 519.60866
• Monoisotopic Mass: 519.17155865
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2c(c(cc(=O)o2)CCC)cc1)C)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C29H29NO6S/c1-4-8-22-18-27(31)36-28-20(3)26(16-15-24(22)28)35-29(32)25(17-21-9-6-5-7-10-21)30-37(33,34)23-13-11-19(2)12-14-23/h5-7,9-16,18,25,30H,4,8,17H2,1-3H3/t25-/m0/s1
• InChIKey: YJOGAXGIUQOHAY-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-propylchromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

Database IDs

• PubChem SID: 164251824
• PubChem CID: 1799633

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.3353624
• LogD (pH = 7.4): 6.3349466
• Log P: 6.3353677
• Molar Refractivity: 141.9138 cm^3
• Polarizability: 55.484562 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