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

• ChemBase ID: 526864
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCCc1cn(nc1)C)c2
• Canonical SMILES: Cn1ncc(c1)CCNC(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-27-16-18(15-25-27)12-13-24-23(28)19-10-11-21-20(14-19)26-22(29-21)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,14-16H,5,8-9,12-13H2,1H3,(H,24,28)
• InChIKey: AMGJTGCCKMKDAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6816146
• LogD (pH = 7.4): 3.6817167
• Log P: 3.681718
• Molar Refractivity: 123.3338 cm^3
• Polarizability: 43.4718 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.42
• LOG S: -6.81
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 8