2-[2-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1H-pyrrol-1-yl]-1,3-thiazole

• ChemBase ID: 649319
• Molecular Formular: C20H18N4OS
• Molecular Mass: 362.44812
• Monoisotopic Mass: 362.12013222
• SMILES: c12c(noc1CCN(C2)Cc1n(c2nccs2)ccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc2c1CN(CC2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C20H18N4OS/c1-2-5-15(6-3-1)19-17-14-23(11-8-18(17)25-22-19)13-16-7-4-10-24(16)20-21-9-12-26-20/h1-7,9-10,12H,8,11,13-14H2
• InChIKey: UWIZDNTWVRQWLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1H-pyrrol-1-yl]-1,3-thiazole
• IUPAC Traditional name: 2-[2-({3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)pyrrol-1-yl]-1,3-thiazole
• Synonyms: 3-phenyl-5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.145668
• LogD (pH = 7.4): 3.7157724
• Log P: 3.9924874
• Molar Refractivity: 113.0286 cm^3
• Polarizability: 40.02358 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.66
• LOG S: -3.69
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4