methyl 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoate

• ChemBase ID: 312834
• Molecular Formular: C24H25ClN2O5S
• Molecular Mass: 488.9837
• Monoisotopic Mass: 488.11727059
• SMILES: c1cc(ccc1c1c(c(no1)C)NC(=O)OC(c1c(cccc1)Cl)C)CSCCC(=O)OC
• Canonical SMILES: COC(=O)CCSCc1ccc(cc1)c1onc(c1NC(=O)OC(c1ccccc1Cl)C)C
• InChI: InChI=1S/C24H25ClN2O5S/c1-15-22(26-24(29)31-16(2)19-6-4-5-7-20(19)25)23(32-27-15)18-10-8-17(9-11-18)14-33-13-12-21(28)30-3/h4-11,16H,12-14H2,1-3H3,(H,26,29)
• InChIKey: HHVJBROTJWPHHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoate
• IUPAC Traditional name: methyl 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoate
• Synonyms: Ki16198

Database IDs

• CAS Number: 355025-13-7

CALCULATED PROPERTIES

• Acid pKa: 11.427857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2666163
• LogD (pH = 7.4): 5.2665844
• Log P: 5.266623
• Molar Refractivity: 130.5258 cm^3
• Polarizability: 50.947605 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: LPA Receptor

Product Information

• Salt Data: Free Base