3-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanamide

• ChemBase ID: 188392
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c1(=O)n(c2c(o1)cccc2)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C10H10N2O3/c11-9(13)5-6-12-7-3-1-2-4-8(7)15-10(12)14/h1-4H,5-6H2,(H2,11,13)
• InChIKey: OFQDWONQQAAIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanamide
• IUPAC Traditional name: 3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

Database IDs

• PubChem SID: 164244302
• PubChem CID: 825415

CALCULATED PROPERTIES

• Acid pKa: 15.54435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.103746094
• LogD (pH = 7.4): 0.10374612
• Log P: 0.103746116
• Molar Refractivity: 51.9863 cm^3
• Polarizability: 20.09429 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds