N-(2-cyclohexaneamido-5-methylphenyl)-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 386352
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: C1(C(=O)Nc2c(NC(=O)C3CCCCC3)ccc(c2)C)ON=C(C1)C
• Canonical SMILES: CC1=NOC(C1)C(=O)Nc1cc(C)ccc1NC(=O)C1CCCCC1
• InChI: InChI=1S/C19H25N3O3/c1-12-8-9-15(20-18(23)14-6-4-3-5-7-14)16(10-12)21-19(24)17-11-13(2)22-25-17/h8-10,14,17H,3-7,11H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: FLRLYWWOKLERCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cyclohexaneamido-5-methylphenyl)-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-(2-cyclohexaneamido-5-methylphenyl)-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: N-{2-[(cyclohexylcarbonyl)amino]-5-methylphenyl}-3-methyl-4,5-dihydroisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.537184
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4157925
• LogD (pH = 7.4): 3.4208415
• Log P: 3.4209375
• Molar Refractivity: 97.8527 cm^3
• Polarizability: 36.559353 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.12
• LOG S: -4.37
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 4