1-(2-{[(3-chlorophenyl)methyl]sulfanyl}phenyl)-3-{[1-(hydroxymethyl)cyclopropyl]methyl}urea

• ChemBase ID: 860429
• Molecular Formular: C19H21ClN2O2S
• Molecular Mass: 376.90024
• Monoisotopic Mass: 376.1012266
• SMILES: C1(CC1)(CNC(=O)Nc1c(SCc2cc(Cl)ccc2)cccc1)CO
• Canonical SMILES: OCC1(CNC(=O)Nc2ccccc2SCc2cccc(c2)Cl)CC1
• InChI: InChI=1S/C19H21ClN2O2S/c20-15-5-3-4-14(10-15)11-25-17-7-2-1-6-16(17)22-18(24)21-12-19(13-23)8-9-19/h1-7,10,23H,8-9,11-13H2,(H2,21,22,24)
• InChIKey: GJFZEFHWEPVXQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(3-chlorophenyl)methyl]sulfanyl}phenyl)-3-{[1-(hydroxymethyl)cyclopropyl]methyl}urea
• IUPAC Traditional name: 1-(2-{[(3-chlorophenyl)methyl]sulfanyl}phenyl)-3-{[1-(hydroxymethyl)cyclopropyl]methyl}urea
• Synonyms: N-{2-[(3-chlorobenzyl)thio]phenyl}-N'-{[1-(hydroxymethyl)cyclopropyl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.565754
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.8318505
• LogD (pH = 7.4): 3.831848
• Log P: 3.8318508
• Molar Refractivity: 104.8347 cm^3
• Polarizability: 39.947002 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.79
• LOG S: -4.33
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7