4-(4-methoxyphenyl)oxane-4-carboxamide

• ChemBase ID: 220372
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C1(C(=O)N)(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)N
• InChI: InChI=1S/C13H17NO3/c1-16-11-4-2-10(3-5-11)13(12(14)15)6-8-17-9-7-13/h2-5H,6-9H2,1H3,(H2,14,15)
• InChIKey: SRQIZITYMCOZIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)oxane-4-carboxamide
• IUPAC Traditional name: 4-(4-methoxyphenyl)oxane-4-carboxamide

Database IDs

• PubChem SID: 164276282
• PubChem CID: 1239410

CALCULATED PROPERTIES

• Acid pKa: 15.949481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92286444
• LogD (pH = 7.4): 0.9228645
• Log P: 0.9228645
• Molar Refractivity: 64.2758 cm^3
• Polarizability: 25.070335 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds