N-[(4-phenyloxan-4-yl)methyl]-4-(propan-2-yloxy)benzamide

• ChemBase ID: 220240
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: C(=O)(NCC1(c2ccccc2)CCOCC1)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)NCC1(CCOCC1)c1ccccc1)C
• InChI: InChI=1S/C22H27NO3/c1-17(2)26-20-10-8-18(9-11-20)21(24)23-16-22(12-14-25-15-13-22)19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3,(H,23,24)
• InChIKey: YSEQEZOSVQPSHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-phenyloxan-4-yl)methyl]-4-(propan-2-yloxy)benzamide
• IUPAC Traditional name: 4-isopropoxy-N-[(4-phenyloxan-4-yl)methyl]benzamide

Database IDs

• PubChem SID: 164276150
• PubChem CID: 1308760

CALCULATED PROPERTIES

• Acid pKa: 15.05338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5968645
• LogD (pH = 7.4): 3.5968657
• Log P: 3.5968657
• Molar Refractivity: 103.4503 cm^3
• Polarizability: 39.966892 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds