5-cyclopropyl-N-[4-methyl-3-(4-methylbenzamido)phenyl]-1,2-oxazole-4-carboxamide

• ChemBase ID: 688966
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(c(C2CC2)onc1)C(=O)Nc1cc(NC(=O)c2ccc(cc2)C)c(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1cc(ccc1C)NC(=O)c1cnoc1C1CC1
• InChI: InChI=1S/C22H21N3O3/c1-13-3-6-16(7-4-13)21(26)25-19-11-17(10-5-14(19)2)24-22(27)18-12-23-28-20(18)15-8-9-15/h3-7,10-12,15H,8-9H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: LGUVBRSUHBHOGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-[4-methyl-3-(4-methylbenzamido)phenyl]-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[4-methyl-3-(4-methylbenzamido)phenyl]-1,2-oxazole-4-carboxamide
• Synonyms: 5-cyclopropyl-N-{4-methyl-3-[(4-methylbenzoyl)amino]phenyl}isoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.264191
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1717334
• LogD (pH = 7.4): 4.171678
• Log P: 4.1717343
• Molar Refractivity: 110.9925 cm^3
• Polarizability: 39.786568 Å^3
• Polar Surface Area: 84.23 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: 2.37
• LOG S: -3.96
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 5