2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 663375
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NC(c1ccc(cc1)C)CC
• Canonical SMILES: CCC(c1ccc(cc1)C)NC(=O)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C22H22N4O2/c1-3-17(16-10-8-15(2)9-11-16)25-22(27)19-13-28-21(24-19)12-26-14-23-18-6-4-5-7-20(18)26/h4-11,13-14,17H,3,12H2,1-2H3,(H,25,27)
• InChIKey: YOZBUFSQLUIQPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-ylmethyl)-N-[1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-(1H-benzimidazol-1-ylmethyl)-N-[1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.497589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5822518
• LogD (pH = 7.4): 3.8543866
• Log P: 3.8598697
• Molar Refractivity: 106.7139 cm^3
• Polarizability: 41.70117 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.15
• LOG S: -5.48
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5