3-(4-cyano-2-fluorophenyl)-1-[(1S,2S)-2-hydroxycyclohexyl]urea

• ChemBase ID: 559552
• Molecular Formular: C14H16FN3O2
• Molecular Mass: 277.2941432
• Monoisotopic Mass: 277.12265499
• SMILES: C(=O)(Nc1c(cc(C#N)cc1)F)N[C@@H]1[C@@H](O)CCCC1
• Canonical SMILES: N#Cc1ccc(c(c1)F)NC(=O)N[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C14H16FN3O2/c15-10-7-9(8-16)5-6-11(10)17-14(20)18-12-3-1-2-4-13(12)19/h5-7,12-13,19H,1-4H2,(H2,17,18,20)/t12-,13-/m0/s1
• InChIKey: ZCRDUBYLUYKITF-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-cyano-2-fluorophenyl)-1-[(1S,2S)-2-hydroxycyclohexyl]urea
• IUPAC Traditional name: 3-(4-cyano-2-fluorophenyl)-1-[(1S,2S)-2-hydroxycyclohexyl]urea
• Synonyms: N-(4-cyano-2-fluorophenyl)-N'-[(1S*,2S*)-2-hydroxycyclohexyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.405849
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8242513
• LogD (pH = 7.4): 1.824211
• Log P: 1.8242518
• Molar Refractivity: 72.8081 cm^3
• Polarizability: 27.007004 Å^3
• Polar Surface Area: 85.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.25
• LOG S: -2.56
• Polar Surface Area: 85.15 Å^2
• Rotatable Bonds: 2