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

• ChemBase ID: 590644
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: C(=O)(Nc1c(SCc2ccc(cc2)C)cccc1)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)Nc1ccccc1SCc1ccc(cc1)C)C)O
• InChI: InChI=1S/C19H24N2O3S/c1-14-7-9-15(10-8-14)13-25-18-6-4-3-5-17(18)20-19(24)21(2)11-16(23)12-22/h3-10,16,22-23H,11-13H2,1-2H3,(H,20,24)
• InChIKey: CJCKZWBDRMFBON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydroxypropyl)-3-methyl-1-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)urea
• IUPAC Traditional name: 3-(2,3-dihydroxypropyl)-3-methyl-1-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)urea
• Synonyms: N-(2,3-dihydroxypropyl)-N-methyl-N'-{2-[(4-methylbenzyl)thio]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.430393
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7666595
• LogD (pH = 7.4): 2.7666557
• Log P: 2.7666595
• Molar Refractivity: 104.1078 cm^3
• Polarizability: 39.351707 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.55
• LOG S: -3.15
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7