N-[2-(1H-indol-3-yl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide

• ChemBase ID: 217985
• Molecular Formular: C24H19N3O2
• Molecular Mass: 381.42656
• Monoisotopic Mass: 381.14772686
• SMILES: c12c(onc2ccc(c1)C(=O)NCCc1c[nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)c(on2)c1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H19N3O2/c28-24(25-13-12-18-15-26-21-9-5-4-8-19(18)21)17-10-11-22-20(14-17)23(29-27-22)16-6-2-1-3-7-16/h1-11,14-15,26H,12-13H2,(H,25,28)
• InChIKey: BCXKZDAJIMEWGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide

Database IDs

• PubChem SID: 164273895
• PubChem CID: 16407972

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.4665575
• Log P: 4.4665575
• Molar Refractivity: 113.0211 cm^3
• Polarizability: 46.231323 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.6989565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4665565

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds