N-(4-amino-2-methoxyphenyl)oxane-4-carboxamide

• ChemBase ID: 45424
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: C(=O)(Nc1c(cc(N)cc1)OC)C1CCOCC1
• Canonical SMILES: COc1cc(N)ccc1NC(=O)C1CCOCC1
• InChI: InChI=1S/C13H18N2O3/c1-17-12-8-10(14)2-3-11(12)15-13(16)9-4-6-18-7-5-9/h2-3,8-9H,4-7,14H2,1H3,(H,15,16)
• InChIKey: FPAFFRXMKZPFKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methoxyphenyl)oxane-4-carboxamide
• IUPAC Traditional name: N-(4-amino-2-methoxyphenyl)oxane-4-carboxamide
• Synonyms: N-(4-Amino-2-methoxyphenyl)tetrahydro-2H-pyran-4-carboxamide

Database IDs

• MDL Number: MFCD13559627
• PubChem SID: 162050187
• PubChem CID: 53410709

CALCULATED PROPERTIES

• Acid pKa: 13.248101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.63884467
• LogD (pH = 7.4): 0.6452815
• Log P: 0.64536476
• Molar Refractivity: 70.8353 cm^3
• Polarizability: 26.214396 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false