3-[4-(dimethylamino)phenyl]-N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]propanamide

• ChemBase ID: 530900
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: S1(=O)(=O)CC(CNC(=O)CCc2ccc(N(C)C)cc2)CC1
• Canonical SMILES: O=C(CCc1ccc(cc1)N(C)C)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H24N2O3S/c1-18(2)15-6-3-13(4-7-15)5-8-16(19)17-11-14-9-10-22(20,21)12-14/h3-4,6-7,14H,5,8-12H2,1-2H3,(H,17,19)
• InChIKey: COUAYHJPDZYDPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)phenyl]-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-[4-(dimethylamino)phenyl]-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]propanamide
• Synonyms: 3-[4-(dimethylamino)phenyl]-N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.629293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37612206
• LogD (pH = 7.4): 0.47652927
• Log P: 0.47797224
• Molar Refractivity: 89.0623 cm^3
• Polarizability: 34.54729 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.21
• LOG S: -3.06
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6