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

• ChemBase ID: 228240
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: C(=O)(Nc1c2c([nH]cc2)ccc1)C1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(C1(CCOCC1)c1ccccc1)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C20H20N2O2/c23-19(22-18-8-4-7-17-16(18)9-12-21-17)20(10-13-24-14-11-20)15-5-2-1-3-6-15/h1-9,12,21H,10-11,13-14H2,(H,22,23)
• InChIKey: OVAWAIFDRNSDJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284150
• PubChem CID: 53539447

CALCULATED PROPERTIES

• Acid pKa: 12.819748
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4205422
• LogD (pH = 7.4): 3.4205406
• Log P: 3.4205422
• Molar Refractivity: 95.3542 cm^3
• Polarizability: 37.364216 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