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

• ChemBase ID: 413884
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: n1(nc(cc1C)C)CCNC(=O)c1cc2nc(oc2cc1)CCc1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-16-14-17(2)27(26-16)13-12-24-23(28)19-9-10-21-20(15-19)25-22(29-21)11-8-18-6-4-3-5-7-18/h3-7,9-10,14-15H,8,11-13H2,1-2H3,(H,24,28)
• InChIKey: GIPRFOVIVWZBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.480429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3536866
• LogD (pH = 7.4): 3.3566296
• Log P: 3.3566675
• Molar Refractivity: 123.1954 cm^3
• Polarizability: 43.393 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: 3.81
• LOG S: -7.04
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7