2-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 389731
• Molecular Formular: C16H15N3OS
• Molecular Mass: 297.3748
• Monoisotopic Mass: 297.09358312
• SMILES: c1(nc(on1)CN1Cc2c(CC1)cccc2)c1sccc1
• Canonical SMILES: c1ccc2c(c1)CCN(C2)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C16H15N3OS/c1-2-5-13-10-19(8-7-12(13)4-1)11-15-17-16(18-20-15)14-6-3-9-21-14/h1-6,9H,7-8,10-11H2
• InChIKey: STUWPARVUXYUOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5502486
• LogD (pH = 7.4): 3.5861769
• Log P: 3.6447017
• Molar Refractivity: 94.767 cm^3
• Polarizability: 32.065174 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: 3.38
• LOG S: -2.57
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3