N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-3-(2-ethyl-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase ID: 792332
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: n1(c(nc2c1cccc2)CC)CCC(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: CCc1nc2c(n1CCC(=O)NCC1CCS(=O)(=O)C1)cccc2
• InChI: InChI=1S/C17H23N3O3S/c1-2-16-19-14-5-3-4-6-15(14)20(16)9-7-17(21)18-11-13-8-10-24(22,23)12-13/h3-6,13H,2,7-12H2,1H3,(H,18,21)
• InChIKey: TZCSHVUMTCRMQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-(2-ethyl-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC Traditional name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-(2-ethyl-1,3-benzodiazol-1-yl)propanamide
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-3-(2-ethyl-1H-benzimidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.458055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26295403
• LogD (pH = 7.4): 0.3181921
• Log P: 0.3361423
• Molar Refractivity: 92.3839 cm^3
• Polarizability: 37.633423 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.59
• LOG S: -2.25
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 6