N-(1H-indol-5-yl)-4-phenyloxane-4-carboxamide

• ChemBase ID: 225518
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: C(=O)(C1(c2ccccc2)CCOCC1)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(C1(CCOCC1)c1ccccc1)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H20N2O2/c23-19(22-17-6-7-18-15(14-17)8-11-21-18)20(9-12-24-13-10-20)16-4-2-1-3-5-16/h1-8,11,14,21H,9-10,12-13H2,(H,22,23)
• InChIKey: VHAUVQTYKMNTCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-4-phenyloxane-4-carboxamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-4-phenyloxane-4-carboxamide

Database IDs

• PubChem SID: 164281428
• PubChem CID: 56763708

CALCULATED PROPERTIES

• Acid pKa: 13.447124
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4205422
• LogD (pH = 7.4): 3.4205418
• Log P: 3.4205422
• Molar Refractivity: 95.3542 cm^3
• Polarizability: 37.361446 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds