N-(3-chlorophenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide

• ChemBase ID: 443881
• Molecular Formular: C13H14ClN3O2
• Molecular Mass: 279.72216
• Monoisotopic Mass: 279.07745438
• SMILES: n1c(noc1CCCC(=O)Nc1cc(Cl)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)CCCc1onc(n1)C
• InChI: InChI=1S/C13H14ClN3O2/c1-9-15-13(19-17-9)7-3-6-12(18)16-11-5-2-4-10(14)8-11/h2,4-5,8H,3,6-7H2,1H3,(H,16,18)
• InChIKey: YCRFQGMAKBGEAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
• IUPAC Traditional name: N-(3-chlorophenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
• Synonyms: N-(3-chlorophenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.864953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.78346
• LogD (pH = 7.4): 2.7834597
• Log P: 2.78346
• Molar Refractivity: 74.3156 cm^3
• Polarizability: 27.288504 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -2.95
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5