N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 822733
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: c1(C(NC(=O)c2cc3nc(oc3cc2)CCCc2ccccc2)C)c([nH]nc1C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C24H26N4O2/c1-15(23-16(2)27-28-17(23)3)25-24(29)19-12-13-21-20(14-19)26-22(30-21)11-7-10-18-8-5-4-6-9-18/h4-6,8-9,12-15H,7,10-11H2,1-3H3,(H,25,29)(H,27,28)
• InChIKey: GGKOEFMGYROIOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.365712
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0141687
• LogD (pH = 7.4): 4.016853
• Log P: 4.016887
• Molar Refractivity: 117.5228 cm^3
• Polarizability: 45.233917 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.25
• LOG S: -6.68
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7