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

• ChemBase ID: 399856
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1cc2nc(oc2cc1)Cc1ccccc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1ccc2c(c1)nc(o2)Cc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-15-11-17(3)27(26-15)14-16(2)24-23(28)19-9-10-21-20(13-19)25-22(29-21)12-18-7-5-4-6-8-18/h4-11,13,16H,12,14H2,1-3H3,(H,24,28)
• InChIKey: APMAMGILHDKEEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.576215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.325711
• LogD (pH = 7.4): 3.3286364
• Log P: 3.3286738
• Molar Refractivity: 123.0132 cm^3
• Polarizability: 43.467518 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: 3.74
• LOG S: -6.5
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6