5-methyl-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-2-(thiophen-2-yl)-1,3-oxazole

• ChemBase ID: 468237
• Molecular Formular: C16H16N2OS2
• Molecular Mass: 316.44104
• Monoisotopic Mass: 316.07040514
• SMILES: n1c(oc(c1CN1Cc2c(scc2)CC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCc2c(C1)ccs2)c1cccs1
• InChI: InChI=1S/C16H16N2OS2/c1-11-13(17-16(19-11)15-3-2-7-20-15)10-18-6-4-14-12(9-18)5-8-21-14/h2-3,5,7-8H,4,6,9-10H2,1H3
• InChIKey: YBSWGOLIFMNYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-2-(thiophen-2-yl)-1,3-oxazole
• IUPAC Traditional name: 5-methyl-4-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-2-(thiophen-2-yl)-1,3-oxazole
• Synonyms: 5-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.340811
• LogD (pH = 7.4): 3.5281284
• Log P: 3.6167285
• Molar Refractivity: 96.8516 cm^3
• Polarizability: 33.34843 Å^3
• Polar Surface Area: 29.27 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: 3.8
• LOG S: -3.61
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3