3-(2-methylphenyl)-3-phenyl-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase ID: 850063
• Molecular Formular: C20H23NOS
• Molecular Mass: 325.46772
• Monoisotopic Mass: 325.15003536
• SMILES: C(=O)(CC(c1c(C)cccc1)c1ccccc1)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C20H23NOS/c1-16-7-5-6-10-18(16)19(17-8-3-2-4-9-17)15-20(22)21-11-13-23-14-12-21/h2-10,19H,11-15H2,1H3
• InChIKey: YIKDEZAKVZJEAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-3-phenyl-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-(2-methylphenyl)-3-phenyl-1-(thiomorpholin-4-yl)propan-1-one
• Synonyms: 4-[3-(2-methylphenyl)-3-phenylpropanoyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9913754
• LogD (pH = 7.4): 3.9913754
• Log P: 3.9913754
• Molar Refractivity: 98.6271 cm^3
• Polarizability: 38.147163 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.91
• LOG S: -4.87
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4