3-[benzyl(1H-imidazol-2-ylmethyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 726820
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: S1(=O)(=O)CC(N(Cc2ncc[nH]2)Cc2ccccc2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)N(Cc1ncc[nH]1)Cc1ccccc1
• InChI: InChI=1S/C15H19N3O2S/c19-21(20)9-6-14(12-21)18(11-15-16-7-8-17-15)10-13-4-2-1-3-5-13/h1-5,7-8,14H,6,9-12H2,(H,16,17)
• InChIKey: IVSNFOFJJGFODU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl(1H-imidazol-2-ylmethyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[benzyl(1H-imidazol-2-ylmethyl)amino]-1λ^6-thiolane-1,1-dione
• Synonyms: N-benzyl-N-(1H-imidazol-2-ylmethyl)tetrahydrothiophen-3-amine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2789278
• LogD (pH = 7.4): 0.34737256
• Log P: 0.37389573
• Molar Refractivity: 82.0461 cm^3
• Polarizability: 32.75523 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -0.76
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5