N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase ID: 511051
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: S1(=O)(=O)CC(C(=O)NCCc2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H17N3O3S/c18-14(10-6-8-21(19,20)9-10)15-7-5-13-16-11-3-1-2-4-12(11)17-13/h1-4,10H,5-9H2,(H,15,18)(H,16,17)
• InChIKey: PMBKDOYEQKEGEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]tetrahydrothiophene-3-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.80563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7012079
• LogD (pH = 7.4): -0.47834578
• Log P: -0.47449994
• Molar Refractivity: 78.2623 cm^3
• Polarizability: 32.196247 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.57
• LOG S: -2.27
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 4