3-phenyl-5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1,2,4-oxadiazole

• ChemBase ID: 453768
• Molecular Formular: C16H15N3OS
• Molecular Mass: 297.3748
• Monoisotopic Mass: 297.09358312
• SMILES: n1c(noc1CN1Cc2c(scc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C16H15N3OS/c1-2-4-12(5-3-1)16-17-15(20-18-16)11-19-8-6-14-13(10-19)7-9-21-14/h1-5,7,9H,6,8,10-11H2
• InChIKey: DHTUIGMZWXXWBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7710888
• LogD (pH = 7.4): 3.8503222
• Log P: 3.9161685
• Molar Refractivity: 94.8774 cm^3
• Polarizability: 32.03516 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -2.55
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3