N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 753101
• Molecular Formular: C18H18ClN3O3
• Molecular Mass: 359.80682
• Monoisotopic Mass: 359.10366913
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1cc(no1)c1c(Cl)cccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1onc(c1)c1ccccc1Cl)C
• InChI: InChI=1S/C18H18ClN3O3/c1-11(2)7-12-8-17(25-21-12)18(23)20-10-13-9-16(22-24-13)14-5-3-4-6-15(14)19/h3-6,8-9,11H,7,10H2,1-2H3,(H,20,23)
• InChIKey: DXZJUWQAOKLKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-{[3-(2-chlorophenyl)-5-isoxazolyl]methyl}-3-isobutyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.176231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5417407
• LogD (pH = 7.4): 3.541678
• Log P: 3.5417426
• Molar Refractivity: 95.2217 cm^3
• Polarizability: 36.71217 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -3.89
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 6