2-cyano-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide

• ChemBase ID: 690430
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: C(=O)(N(C(c1nocc1)C)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N(C(c1ccon1)C)C
• InChI: InChI=1S/C14H13N3O2/c1-10(13-7-8-19-16-13)17(2)14(18)12-6-4-3-5-11(12)9-15/h3-8,10H,1-2H3
• InChIKey: IXYBEJLMTWKUEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• IUPAC Traditional name: 2-cyano-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• Synonyms: 2-cyano-N-(1-isoxazol-3-ylethyl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.866589
• LogD (pH = 7.4): 1.8665891
• Log P: 1.8665891
• Molar Refractivity: 70.6777 cm^3
• Polarizability: 26.111036 Å^3
• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.37
• LOG S: -2.32
• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 3