3-[2-({[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide

• ChemBase ID: 604940
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2c(CCC(=O)N(C)C)cccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1CCC(=O)N(C)C)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H25N3O4S/c1-20(2)16(21)8-7-14-5-3-4-6-15(14)19-17(22)18-11-13-9-10-25(23,24)12-13/h3-6,13H,7-12H2,1-2H3,(H2,18,19,22)
• InChIKey: NFIHJMPSMDEDEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• IUPAC Traditional name: 3-[2-({[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• Synonyms: 3-{2-[({[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}carbonyl)amino]phenyl}-N,N-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.289473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2785547
• LogD (pH = 7.4): -0.27855518
• Log P: -0.27855465
• Molar Refractivity: 97.9668 cm^3
• Polarizability: 37.619865 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.6
• LOG S: -2.68
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6