3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide

• ChemBase ID: 705874
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCc1cc(no1)c1ccccc1
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H18N4O3/c25-19(10-11-24-18-9-5-4-8-16(18)22-20(24)26)21-13-15-12-17(23-27-15)14-6-2-1-3-7-14/h1-9,12H,10-11,13H2,(H,21,25)(H,22,26)
• InChIKey: HPJVOYJOIKQXEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.81791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3642333
• LogD (pH = 7.4): 2.364232
• Log P: 2.3642335
• Molar Refractivity: 101.3099 cm^3
• Polarizability: 38.85834 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -2.82
• Polar Surface Area: 92.92 Å^2
• Rotatable Bonds: 6