5-(2,5-dimethylphenoxymethyl)-N-[2-(1H-indol-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 436933
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)NCCn1ccc2c1cccc2)C
• InChI: InChI=1S/C23H23N3O3/c1-16-7-8-17(2)22(13-16)28-15-19-14-20(25-29-19)23(27)24-10-12-26-11-9-18-5-3-4-6-21(18)26/h3-9,11,13-14H,10,12,15H2,1-2H3,(H,24,27)
• InChIKey: GOGDLVRYMNWECQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dimethylphenoxymethyl)-N-[2-(1H-indol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,5-dimethylphenoxymethyl)-N-[2-(indol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,5-dimethylphenoxy)methyl]-N-[2-(1H-indol-1-yl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.161568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4357624
• LogD (pH = 7.4): 4.4357557
• Log P: 4.4357624
• Molar Refractivity: 112.211 cm^3
• Polarizability: 43.269245 Å^3
• Polar Surface Area: 69.29 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: 4.9
• LOG S: -7.29
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 7