3-(2-chloro-4-fluoro-5-methylphenyl)-1-[(1-hydroxycyclohexyl)methyl]urea

• ChemBase ID: 360685
• Molecular Formular: C15H20ClFN2O2
• Molecular Mass: 314.7829032
• Monoisotopic Mass: 314.11973379
• SMILES: C(=O)(Nc1c(cc(c(c1)C)F)Cl)NCC1(O)CCCCC1
• Canonical SMILES: O=C(Nc1cc(C)c(cc1Cl)F)NCC1(O)CCCCC1
• InChI: InChI=1S/C15H20ClFN2O2/c1-10-7-13(11(16)8-12(10)17)19-14(20)18-9-15(21)5-3-2-4-6-15/h7-8,21H,2-6,9H2,1H3,(H2,18,19,20)
• InChIKey: OVMPEBSFFSBHKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-4-fluoro-5-methylphenyl)-1-[(1-hydroxycyclohexyl)methyl]urea
• IUPAC Traditional name: 3-(2-chloro-4-fluoro-5-methylphenyl)-1-[(1-hydroxycyclohexyl)methyl]urea
• Synonyms: N-(2-chloro-4-fluoro-5-methylphenyl)-N'-[(1-hydroxycyclohexyl)methyl]urea

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.3941872
• Log P: 3.394192
• Molar Refractivity: 81.7529 cm^3
• Polarizability: 30.675613 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.331089
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.394192

供应商提供(Chembridge)

• Log P: 3.15
• LOG S: -4.19
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 3