N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 858773
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1n[nH]c(c1)COC)C)cc2)CCc1ccccc1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1)C
• InChI: InChI=1S/C23H24N4O3/c1-27(14-18-13-19(15-29-2)26-25-18)23(28)17-9-10-21-20(12-17)24-22(30-21)11-8-16-6-4-3-5-7-16/h3-7,9-10,12-13H,8,11,14-15H2,1-2H3,(H,25,26)
• InChIKey: RZLSGOSDYDCXLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.775922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9256983
• LogD (pH = 7.4): 2.9257195
• Log P: 2.9257379
• Molar Refractivity: 114.5809 cm^3
• Polarizability: 44.233692 Å^3
• Polar Surface Area: 84.25 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: 2.46
• LOG S: -5.73
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 7