3-[benzyl({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 583563
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: S1(=O)(=O)CC(N(Cc2n(ccn2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCn1ccnc1CN(C1CCS(=O)(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C18H25N3O3S/c1-24-11-10-20-9-8-19-18(20)14-21(13-16-5-3-2-4-6-16)17-7-12-25(22,23)15-17/h2-6,8-9,17H,7,10-15H2,1H3
• InChIKey: AYJUGMVAAMYAPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.0061049312
• LogD (pH = 7.4): 0.53282577
• Log P: 0.5505963
• Molar Refractivity: 97.9863 cm^3
• Polarizability: 38.896267 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.12
• LOG S: -1.8
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8