2-methyl-4-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}-1,4-oxazepane

• ChemBase ID: 322266
• Molecular Formular: C17H17F3N2O2S
• Molecular Mass: 370.3892896
• Monoisotopic Mass: 370.09628345
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N1CC(OCCC1)C
• Canonical SMILES: CC1OCCCN(C1)C(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O2S/c1-11-9-22(7-2-8-24-11)16(23)14-10-25-15(21-14)12-3-5-13(6-4-12)17(18,19)20/h3-6,10-11H,2,7-9H2,1H3
• InChIKey: NXRISNYULPAPBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}-1,4-oxazepane
• IUPAC Traditional name: 2-methyl-4-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}-1,4-oxazepane
• Synonyms: 2-methyl-4-({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}carbonyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4765341
• LogD (pH = 7.4): 3.4765344
• Log P: 3.4765344
• Molar Refractivity: 99.2002 cm^3
• Polarizability: 33.38933 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.76
• LOG S: -4.26
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3