3-[(1H-1,3-benzodiazol-2-ylmethyl)(ethyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 578013
• Molecular Formular: C14H19N3O2S
• Molecular Mass: 293.38456
• Monoisotopic Mass: 293.11979786
• SMILES: S1(=O)(=O)CC(N(Cc2nc3c([nH]2)cccc3)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H19N3O2S/c1-2-17(11-7-8-20(18,19)10-11)9-14-15-12-5-3-4-6-13(12)16-14/h3-6,11H,2,7-10H2,1H3,(H,15,16)
• InChIKey: WJLJUYKUNCEWSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1H-1,3-benzodiazol-2-ylmethyl)(ethyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[(1H-1,3-benzodiazol-2-ylmethyl)(ethyl)amino]-1λ^6-thiolane-1,1-dione
• Synonyms: (1H-benzimidazol-2-ylmethyl)(1,1-dioxidotetrahydro-3-thienyl)ethylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0068774684
• LogD (pH = 7.4): 0.40252766
• Log P: 0.4109588
• Molar Refractivity: 78.1378 cm^3
• Polarizability: 32.501434 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -1.01
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4