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

• ChemBase ID: 577688
• Molecular Formular: C19H18N6O3S
• Molecular Mass: 410.44962
• Monoisotopic Mass: 410.11610947
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C19H18N6O3S/c1-13-22-14(10-29-13)8-24(2)19(26)18-7-17(28-23-18)9-27-16-5-3-15(4-6-16)25-12-20-11-21-25/h3-7,10-12H,8-9H2,1-2H3
• InChIKey: PYDSRHSTGDULMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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): 1.4944586
• LogD (pH = 7.4): 1.4955248
• Log P: 1.4955384
• Molar Refractivity: 108.2284 cm^3
• Polarizability: 40.346905 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: 1.52
• LOG S: -3.92
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 7