N-[3-(1H-imidazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase ID: 663589
• Molecular Formular: C13H20N4O2S
• Molecular Mass: 296.3885
• Monoisotopic Mass: 296.1306969
• SMILES: N1C(=O)C(SCC1C(=O)NCCCn1cncc1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCCn1cncc1
• InChI: InChI=1S/C13H20N4O2S/c1-13(2)12(19)16-10(8-20-13)11(18)15-4-3-6-17-7-5-14-9-17/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,15,18)(H,16,19)
• InChIKey: LAJRBBQYUAWKAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.067533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0819967
• LogD (pH = 7.4): -0.61792964
• Log P: -0.54915816
• Molar Refractivity: 78.6389 cm^3
• Polarizability: 30.353313 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.47
• LOG S: -2.27
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5