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

• ChemBase ID: 862400
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1(C(=O)NC2(CC2)Cc2c(C)cccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC1(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C19H24N2O2/c1-13(2)10-16-11-17(23-21-16)18(22)20-19(8-9-19)12-15-7-5-4-6-14(15)3/h4-7,11,13H,8-10,12H2,1-3H3,(H,20,22)
• InChIKey: QGFHGSGNYRKGRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-methylphenyl)methyl]cyclopropyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-{1-[(2-methylphenyl)methyl]cyclopropyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: 3-isobutyl-N-[1-(2-methylbenzyl)cyclopropyl]-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.720871
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8114905
• LogD (pH = 7.4): 3.8114731
• Log P: 3.8114915
• Molar Refractivity: 91.2302 cm^3
• Polarizability: 34.43282 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -4.3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6