N-(4-methylphenyl)-3-(1,2,5-oxadiazol-3-ylformamido)propanamide

• ChemBase ID: 769815
• Molecular Formular: C13H14N4O3
• Molecular Mass: 274.27526
• Monoisotopic Mass: 274.10659033
• SMILES: c1(nonc1)C(=O)NCCC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CCNC(=O)c1cnon1
• InChI: InChI=1S/C13H14N4O3/c1-9-2-4-10(5-3-9)16-12(18)6-7-14-13(19)11-8-15-20-17-11/h2-5,8H,6-7H2,1H3,(H,14,19)(H,16,18)
• InChIKey: DLJQKLBTIUUYJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)-3-(1,2,5-oxadiazol-3-ylformamido)propanamide
• IUPAC Traditional name: N-(4-methylphenyl)-3-(1,2,5-oxadiazol-3-ylformamido)propanamide
• Synonyms: N-{3-[(4-methylphenyl)amino]-3-oxopropyl}-1,2,5-oxadiazole-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.558112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.68497676
• LogD (pH = 7.4): 0.68495035
• Log P: 0.6849771
• Molar Refractivity: 74.1342 cm^3
• Polarizability: 26.461618 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.73
• LOG S: -2.68
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 5