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

• ChemBase ID: 385329
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: n1(nc(cc1C)C)CCNC(=O)c1cc2nc(oc2cc1)Cc1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1ccc2c(c1)nc(o2)Cc1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-15-12-16(2)26(25-15)11-10-23-22(27)18-8-9-20-19(14-18)24-21(28-20)13-17-6-4-3-5-7-17/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,27)
• InChIKey: PDTSRNABUTXEKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.478782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9091184
• LogD (pH = 7.4): 2.912061
• Log P: 2.9120986
• Molar Refractivity: 118.5944 cm^3
• Polarizability: 41.624226 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: 3.44
• LOG S: -6.61
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6