N-(5-amino-2-methoxyphenyl)oxolane-2-carboxamide

• ChemBase ID: 45531
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C(=O)(Nc1cc(N)ccc1OC)C1OCCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)C1CCCO1)N
• InChI: InChI=1S/C12H16N2O3/c1-16-10-5-4-8(13)7-9(10)14-12(15)11-3-2-6-17-11/h4-5,7,11H,2-3,6,13H2,1H3,(H,14,15)
• InChIKey: IWEHALCXGXKVDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)oxolane-2-carboxamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)oxolane-2-carboxamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)tetrahydro-2-furancarboxamide

Database IDs

• MDL Number: MFCD09048726
• PubChem SID: 162050294
• PubChem CID: 16776281

CALCULATED PROPERTIES

• Acid pKa: 11.522783
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6085499
• LogD (pH = 7.4): 0.6671582
• Log P: 0.66799116
• Molar Refractivity: 65.8243 cm^3
• Polarizability: 24.379377 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