5-methyl-2-(5-methylthiophen-2-yl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole

• ChemBase ID: 727173
• Molecular Formular: C17H19N3OS2
• Molecular Mass: 345.48226
• Monoisotopic Mass: 345.09695424
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1C(c2nccs2)CCC1)C
• Canonical SMILES: Cc1ccc(s1)c1oc(c(n1)CN1CCCC1c1nccs1)C
• InChI: InChI=1S/C17H19N3OS2/c1-11-5-6-15(23-11)16-19-13(12(2)21-16)10-20-8-3-4-14(20)17-18-7-9-22-17/h5-7,9,14H,3-4,8,10H2,1-2H3
• InChIKey: NSRLQNJAIVHQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(5-methylthiophen-2-yl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole
• IUPAC Traditional name: 5-methyl-2-(5-methylthiophen-2-yl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole
• Synonyms: 5-methyl-2-(5-methyl-2-thienyl)-4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]methyl}-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8223238
• LogD (pH = 7.4): 3.6284928
• Log P: 3.6595323
• Molar Refractivity: 103.4197 cm^3
• Polarizability: 36.165062 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.33
• LOG S: -3.88
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4