4-(2-benzyl-1,3-thiazole-4-carbonyl)thiomorpholine

• ChemBase ID: 488039
• Molecular Formular: C15H16N2OS2
• Molecular Mass: 304.43034
• Monoisotopic Mass: 304.07040514
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)N1CCSCC1
• InChI: InChI=1S/C15H16N2OS2/c18-15(17-6-8-19-9-7-17)13-11-20-14(16-13)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2
• InChIKey: QCZPLKDJHAWAMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-benzyl-1,3-thiazole-4-carbonyl)thiomorpholine
• IUPAC Traditional name: 4-(2-benzyl-1,3-thiazole-4-carbonyl)thiomorpholine
• Synonyms: 4-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6344435
• LogD (pH = 7.4): 2.6344447
• Log P: 2.6344447
• Molar Refractivity: 84.2889 cm^3
• Polarizability: 32.007908 Å^3
• Polar Surface Area: 33.2 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: 1.37
• LOG S: -2.59
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3