1-methyl-3-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)-1-(oxan-4-yl)urea

• ChemBase ID: 830361
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: C(=O)(Nc1c(SCc2ccc(cc2)C)cccc1)N(C1CCOCC1)C
• Canonical SMILES: Cc1ccc(cc1)CSc1ccccc1NC(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C21H26N2O2S/c1-16-7-9-17(10-8-16)15-26-20-6-4-3-5-19(20)22-21(24)23(2)18-11-13-25-14-12-18/h3-10,18H,11-15H2,1-2H3,(H,22,24)
• InChIKey: CXTLAXBAXGQRMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)-1-(oxan-4-yl)urea
• IUPAC Traditional name: 1-methyl-3-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)-1-(oxan-4-yl)urea
• Synonyms: N-methyl-N'-{2-[(4-methylbenzyl)thio]phenyl}-N-(tetrahydro-2H-pyran-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.435899
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0482826
• LogD (pH = 7.4): 4.048279
• Log P: 4.0482826
• Molar Refractivity: 110.3285 cm^3
• Polarizability: 41.76308 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.96
• LOG S: -4.43
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5