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

• ChemBase ID: 624474
• Molecular Formular: C20H20N6O3S
• Molecular Mass: 424.4762
• Monoisotopic Mass: 424.13175953
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)C)C
• InChI: InChI=1S/C20H20N6O3S/c1-13-10-30-19(23-13)14(2)25(3)20(27)18-8-17(29-24-18)9-28-16-6-4-15(5-7-16)26-12-21-11-22-26/h4-8,10-12,14H,9H2,1-3H3
• InChIKey: OFDBEQHEXFEJNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0640783
• LogD (pH = 7.4): 2.0642998
• Log P: 2.0643027
• Molar Refractivity: 112.7223 cm^3
• Polarizability: 42.177692 Å^3
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.83
• LOG S: -4.22
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 7