5,6-dimethyl-3-(thiomorpholine-4-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 759838
• Molecular Formular: C12H16N2O2S
• Molecular Mass: 252.33264
• Monoisotopic Mass: 252.09324876
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCSCC1
• InChI: InChI=1S/C12H16N2O2S/c1-8-7-10(11(15)13-9(8)2)12(16)14-3-5-17-6-4-14/h7H,3-6H2,1-2H3,(H,13,15)
• InChIKey: CKHXCORBNHSBGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-(thiomorpholine-4-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5,6-dimethyl-3-(thiomorpholine-4-carbonyl)-1H-pyridin-2-one
• Synonyms: 5,6-dimethyl-3-(4-thiomorpholinylcarbonyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002608
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.051105708
• LogD (pH = 7.4): 0.051011194
• Log P: 0.051107254
• Molar Refractivity: 71.1964 cm^3
• Polarizability: 26.385288 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.04
• LOG S: -2.38
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 1