5-cyclopropyl-N-{2-[methyl(phenyl)carbamoyl]phenyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 565178
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: c1(noc(c1)C1CC1)C(=O)Nc1c(C(=O)N(c2ccccc2)C)cccc1
• Canonical SMILES: O=C(c1noc(c1)C1CC1)Nc1ccccc1C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C21H19N3O3/c1-24(15-7-3-2-4-8-15)21(26)16-9-5-6-10-17(16)22-20(25)18-13-19(27-23-18)14-11-12-14/h2-10,13-14H,11-12H2,1H3,(H,22,25)
• InChIKey: ORHOWTJUSHWKBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.944677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.394793
• LogD (pH = 7.4): 3.3936322
• Log P: 3.3948078
• Molar Refractivity: 103.654 cm^3
• Polarizability: 38.105286 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -3.94
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5