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

• ChemBase ID: 425583
• Molecular Formular: C24H23N5O3
• Molecular Mass: 429.47112
• Monoisotopic Mass: 429.18008962
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C24H23N5O3/c1-28(23-8-4-6-17-5-2-3-7-21(17)23)24(30)22-13-20(32-27-22)14-31-19-11-9-18(10-12-19)29-16-25-15-26-29/h2-3,5,7,9-13,15-16,23H,4,6,8,14H2,1H3
• InChIKey: JLZVAZWVAQYJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.620904
• LogD (pH = 7.4): 3.6210005
• Log P: 3.6210017
• Molar Refractivity: 121.2833 cm^3
• Polarizability: 45.45101 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.65
• LOG S: -5.18
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 6