2'-benzoyl-4'-(3,4-dimethoxyphenyl)-1,2-dihydro-2'H-spiro[indole-3,3'-[1,5]oxazole]-2-one

• ChemBase ID: 191329
• Molecular Formular: C25H20N2O5
• Molecular Mass: 428.4367
• Monoisotopic Mass: 428.13722175
• SMILES: C12(C(ON=C1c1cc(c(cc1)OC)OC)C(=O)c1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1OC)C1=NOC(C21C(=O)Nc1c2cccc1)C(=O)c1ccccc1
• InChI: InChI=1S/C25H20N2O5/c1-30-19-13-12-16(14-20(19)31-2)22-25(17-10-6-7-11-18(17)26-24(25)29)23(32-27-22)21(28)15-8-4-3-5-9-15/h3-14,23H,1-2H3,(H,26,29)
• InChIKey: PCGRSFBRAKJUFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-benzoyl-4'-(3,4-dimethoxyphenyl)-1,2-dihydro-2'H-spiro[indole-3,3'-[1,5]oxazole]-2-one
• IUPAC Traditional name: 2'-benzoyl-4'-(3,4-dimethoxyphenyl)-1H,2'H-spiro[indole-3,3'-[1,5]oxazole]-2-one

Database IDs

• PubChem SID: 164247239
• PubChem CID: 3270085

CALCULATED PROPERTIES

• Acid pKa: 11.480191
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8690896
• LogD (pH = 7.4): 3.8710034
• Log P: 3.871065
• Molar Refractivity: 118.5855 cm^3
• Polarizability: 44.958393 Å^3
• Polar Surface Area: 86.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Meso/dl (4:1)
• Classification: Derivatives & analogs of Natural Compounds