N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase ID: 618678
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCc1c(onc1C)C
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCc1c(C)noc1C
• InChI: InChI=1S/C16H18N4O3/c1-10-12(11(2)23-19-10)9-17-15(21)7-8-20-14-6-4-3-5-13(14)18-16(20)22/h3-6H,7-9H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: LCCHPICWHWCZKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC Traditional name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• Synonyms: N-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.907014
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7420455
• LogD (pH = 7.4): 0.7420864
• Log P: 0.74208826
• Molar Refractivity: 86.4094 cm^3
• Polarizability: 31.49099 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.47
• LOG S: -1.89
• Polar Surface Area: 92.92 Å^2
• Rotatable Bonds: 5