N-(3-chloro-4-propanamidophenyl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 651795
• Molecular Formular: C17H20ClN3O3
• Molecular Mass: 349.812
• Monoisotopic Mass: 349.1193192
• SMILES: c1(C(=O)Nc2cc(c(NC(=O)CC)cc2)Cl)cc(no1)CC(C)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C17H20ClN3O3/c1-4-16(22)20-14-6-5-11(8-13(14)18)19-17(23)15-9-12(21-24-15)7-10(2)3/h5-6,8-10H,4,7H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: PRBNGNAWDRISKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-propanamidophenyl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-(3-chloro-4-propanamidophenyl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-[3-chloro-4-(propionylamino)phenyl]-3-isobutylisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.022318
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.455449
• LogD (pH = 7.4): 3.4544785
• Log P: 3.4554617
• Molar Refractivity: 95.5737 cm^3
• Polarizability: 34.88039 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.84
• LOG S: -4.18
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 6