3-[1-(2-benzyl-1,3-thiazole-4-carbonyl)azetidin-3-yl]pyridine

• ChemBase ID: 831013
• Molecular Formular: C19H17N3OS
• Molecular Mass: 335.42278
• Monoisotopic Mass: 335.10923318
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H17N3OS/c23-19(22-11-16(12-22)15-7-4-8-20-10-15)17-13-24-18(21-17)9-14-5-2-1-3-6-14/h1-8,10,13,16H,9,11-12H2
• InChIKey: SSOAGLADKQKTFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-benzyl-1,3-thiazole-4-carbonyl)azetidin-3-yl]pyridine
• IUPAC Traditional name: 3-[1-(2-benzyl-1,3-thiazole-4-carbonyl)azetidin-3-yl]pyridine
• Synonyms: 3-{1-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.07
• LOG S: -1.26
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 2.4725523
• LogD (pH = 7.4): 2.5559716
• Log P: 2.5571759
• Molar Refractivity: 94.1797 cm^3
• Polarizability: 35.79183 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0