3-[benzyl({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 356698
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: S1(=O)(=O)CC(N(Cc2cc(no2)C(C)C)Cc2ccccc2)CC1
• Canonical SMILES: CC(c1noc(c1)CN(C1CCS(=O)(=O)C1)Cc1ccccc1)C
• InChI: InChI=1S/C18H24N2O3S/c1-14(2)18-10-17(23-19-18)12-20(11-15-6-4-3-5-7-15)16-8-9-24(21,22)13-16/h3-7,10,14,16H,8-9,11-13H2,1-2H3
• InChIKey: ZKEPKUVCKLASGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{benzyl[(3-isopropyl-1,2-oxazol-5-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• Synonyms: N-benzyl-N-[(3-isopropylisoxazol-5-yl)methyl]tetrahydrothiophen-3-amine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6248434
• LogD (pH = 7.4): 2.0686705
• Log P: 2.078638
• Molar Refractivity: 94.8767 cm^3
• Polarizability: 37.369556 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.07
• LOG S: -2.5
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 6