1-(4-chlorophenyl)-3-{[1-(hydroxymethyl)cyclobutyl]methyl}urea

• ChemBase ID: 381769
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: C(=O)(Nc1ccc(Cl)cc1)NCC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CNC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C13H17ClN2O2/c14-10-2-4-11(5-3-10)16-12(18)15-8-13(9-17)6-1-7-13/h2-5,17H,1,6-9H2,(H2,15,16,18)
• InChIKey: VNCQVXDNSIWDFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-{[1-(hydroxymethyl)cyclobutyl]methyl}urea
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-{[1-(hydroxymethyl)cyclobutyl]methyl}urea
• Synonyms: N-(4-chlorophenyl)-N'-{[1-(hydroxymethyl)cyclobutyl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.53531
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.027507
• LogD (pH = 7.4): 2.0275068
• Log P: 2.027507
• Molar Refractivity: 72.015 cm^3
• Polarizability: 27.334572 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.36
• LOG S: -3.18
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4