2-benzyl-N-[3-(1H-pyrazol-1-yl)propyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 397686
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: n1c(oc2c1cc(C(=O)NCCCn1nccc1)cc2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)Cc1ccccc1)NCCCn1cccn1
• InChI: InChI=1S/C21H20N4O2/c26-21(22-10-4-12-25-13-5-11-23-25)17-8-9-19-18(15-17)24-20(27-19)14-16-6-2-1-3-7-16/h1-3,5-9,11,13,15H,4,10,12,14H2,(H,22,26)
• InChIKey: BRVGMSNQRLITGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[3-(1H-pyrazol-1-yl)propyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[3-(pyrazol-1-yl)propyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-benzyl-N-[3-(1H-pyrazol-1-yl)propyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.500692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.64099
• LogD (pH = 7.4): 2.6411252
• Log P: 2.6411269
• Molar Refractivity: 113.7186 cm^3
• Polarizability: 39.941868 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.15
• LOG S: -5.78
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7