4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase ID: 596009
• Molecular Formular: C16H14N4O3
• Molecular Mass: 310.30736
• Monoisotopic Mass: 310.10659033
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)NCc2nocc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1noc(n1)C1CC1)NCc1nocc1
• InChI: InChI=1S/C16H14N4O3/c21-15(17-9-13-7-8-22-19-13)11-3-1-10(2-4-11)14-18-16(23-20-14)12-5-6-12/h1-4,7-8,12H,5-6,9H2,(H,17,21)
• InChIKey: WUNXMMJWXUPLPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-(1,2-oxazol-3-ylmethyl)benzamide
• Synonyms: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-(isoxazol-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.002491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4335942
• LogD (pH = 7.4): 2.4335945
• Log P: 2.4335945
• Molar Refractivity: 93.4326 cm^3
• Polarizability: 30.734955 Å^3
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.67
• LOG S: -2.89
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 5