N-[2-(1H-indol-1-yl)ethyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 392509
• Molecular Formular: C23H20N6O3
• Molecular Mass: 428.4433
• Monoisotopic Mass: 428.15968853
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C23H20N6O3/c30-23(25-10-12-28-11-9-17-3-1-2-4-22(17)28)21-13-20(32-27-21)14-31-19-7-5-18(6-8-19)29-16-24-15-26-29/h1-9,11,13,15-16H,10,12,14H2,(H,25,30)
• InChIKey: BCPACKWGFMKLNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-1-yl)ethyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-(indol-1-yl)ethyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-(1H-indol-1-yl)ethyl]-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.161568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8081207
• LogD (pH = 7.4): 2.8082108
• Log P: 2.8082187
• Molar Refractivity: 119.6644 cm^3
• Polarizability: 45.927906 Å^3
• Polar Surface Area: 100.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.6
• LOG S: -6.47
• Polar Surface Area: 100.0 Å^2
• Rotatable Bonds: 8