4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 634136
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: S1(=O)(=O)CCN(Cc2nc([nH]c2C)c2ccccc2)CC1
• Canonical SMILES: Cc1[nH]c(nc1CN1CCS(=O)(=O)CC1)c1ccccc1
• InChI: InChI=1S/C15H19N3O2S/c1-12-14(11-18-7-9-21(19,20)10-8-18)17-15(16-12)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,16,17)
• InChIKey: QGAMDYCJSLQCBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -1.91
• Polar Surface Area: 66.06 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.520184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11940334
• LogD (pH = 7.4): 0.74219275
• Log P: 0.76233286
• Molar Refractivity: 92.8864 cm^3
• Polarizability: 33.343132 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3