5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(2-phenylethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 552630
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1noc(c1)Cn1cnc2c1cccc2)NCCc1ccccc1
• InChI: InChI=1S/C20H18N4O2/c25-20(21-11-10-15-6-2-1-3-7-15)18-12-16(26-23-18)13-24-14-22-17-8-4-5-9-19(17)24/h1-9,12,14H,10-11,13H2,(H,21,25)
• InChIKey: VABNPHZNFZWLRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(2-phenylethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-(2-phenylethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-(2-phenylethyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.328039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6829383
• LogD (pH = 7.4): 2.9598668
• Log P: 2.9655008
• Molar Refractivity: 98.768 cm^3
• Polarizability: 38.099327 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: 2.95
• LOG S: -5.35
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6