5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 535084
• Molecular Formular: C19H18N6O2
• Molecular Mass: 362.38522
• Monoisotopic Mass: 362.14912385
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)Cn1cnc2c1cccc2)Cc1cnccn1
• InChI: InChI=1S/C19H18N6O2/c1-13(8-14-10-20-6-7-21-14)23-19(26)17-9-15(27-24-17)11-25-12-22-16-4-2-3-5-18(16)25/h2-7,9-10,12-13H,8,11H2,1H3,(H,23,26)
• InChIKey: OSVYAESZINISKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-(1-methyl-2-pyrazin-2-ylethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.449122
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6939875
• LogD (pH = 7.4): 0.9709215
• Log P: 0.97655433
• Molar Refractivity: 98.2952 cm^3
• Polarizability: 38.15386 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.39
• LOG S: -2.82
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 6