2-(2-phenyl-1H-imidazol-1-yl)-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase ID: 360525
• Molecular Formular: C15H17N3OS
• Molecular Mass: 287.37998
• Monoisotopic Mass: 287.10923318
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C15H17N3OS/c19-14(17-8-10-20-11-9-17)12-18-7-6-16-15(18)13-4-2-1-3-5-13/h1-7H,8-12H2
• InChIKey: AVJQJCCAJSKFBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1H-imidazol-1-yl)-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(2-phenylimidazol-1-yl)-1-(thiomorpholin-4-yl)ethanone
• Synonyms: 4-[(2-phenyl-1H-imidazol-1-yl)acetyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0204164
• LogD (pH = 7.4): 1.5640898
• Log P: 1.5827737
• Molar Refractivity: 92.0714 cm^3
• Polarizability: 31.99735 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.49
• LOG S: -2.57
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3