N-(2,4-dimethylphenyl)-3-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)formamido]propanamide

• ChemBase ID: 559864
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: C1(ON=C(C1)C)C(=O)NCCC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCNC(=O)C1ON=C(C1)C
• InChI: InChI=1S/C16H21N3O3/c1-10-4-5-13(11(2)8-10)18-15(20)6-7-17-16(21)14-9-12(3)19-22-14/h4-5,8,14H,6-7,9H2,1-3H3,(H,17,21)(H,18,20)
• InChIKey: MHEVRVBVEBJESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-3-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)formamido]propanamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-3-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)formamido]propanamide
• Synonyms: N-{3-[(2,4-dimethylphenyl)amino]-3-oxopropyl}-3-methyl-4,5-dihydroisoxazole-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.493752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.70926
• LogD (pH = 7.4): 1.7148046
• Log P: 1.7148758
• Molar Refractivity: 84.3316 cm^3
• Polarizability: 31.708256 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.68
• LOG S: -2.85
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 5