N'-(3-chloro-4-methylphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]propanediamide

• ChemBase ID: 753776
• Molecular Formular: C16H19ClN4O3
• Molecular Mass: 350.80006
• Monoisotopic Mass: 350.11456817
• SMILES: n1c(onc1C)C(NC(=O)CC(=O)Nc1cc(c(cc1)C)Cl)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)CC(=O)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C16H19ClN4O3/c1-4-13(16-18-10(3)21-24-16)20-15(23)8-14(22)19-11-6-5-9(2)12(17)7-11/h5-7,13H,4,8H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: OATWAXFBAHHHMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-chloro-4-methylphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]propanediamide
• IUPAC Traditional name: N'-(3-chloro-4-methylphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]propanediamide
• Synonyms: N-(3-chloro-4-methylphenyl)-N'-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.442922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8858078
• LogD (pH = 7.4): 2.8857722
• Log P: 2.8858082
• Molar Refractivity: 92.028 cm^3
• Polarizability: 33.98459 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.02
• LOG S: -3.48
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 6