N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 405255
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: n1c(noc1CNC(=O)C1ON=C(C1)C(C)C)c1c(C)cccc1
• Canonical SMILES: O=C(C1ON=C(C1)C(C)C)NCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C17H20N4O3/c1-10(2)13-8-14(23-20-13)17(22)18-9-15-19-16(21-24-15)12-7-5-4-6-11(12)3/h4-7,10,14H,8-9H2,1-3H3,(H,18,22)
• InChIKey: UMQRAXLLBVIURB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-isopropyl-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-isopropyl-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4,5-dihydroisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.296143
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5765033
• LogD (pH = 7.4): 3.5786848
• Log P: 3.578718
• Molar Refractivity: 99.3973 cm^3
• Polarizability: 34.13098 Å^3
• Polar Surface Area: 89.61 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: 3.3
• LOG S: -4.41
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5