3-{[(2-chloro-5-fluorophenyl)carbamoyl]amino}-N-cyclohexylpropanamide

• ChemBase ID: 691262
• Molecular Formular: C16H21ClFN3O2
• Molecular Mass: 341.8082432
• Monoisotopic Mass: 341.13063283
• SMILES: C(=O)(Nc1cc(ccc1Cl)F)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)Nc1cc(F)ccc1Cl
• InChI: InChI=1S/C16H21ClFN3O2/c17-13-7-6-11(18)10-14(13)21-16(23)19-9-8-15(22)20-12-4-2-1-3-5-12/h6-7,10,12H,1-5,8-9H2,(H,20,22)(H2,19,21,23)
• InChIKey: RTZYPYZWEFEJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-chloro-5-fluorophenyl)carbamoyl]amino}-N-cyclohexylpropanamide
• IUPAC Traditional name: 3-{[(2-chloro-5-fluorophenyl)carbamoyl]amino}-N-cyclohexylpropanamide
• Synonyms: N~3~-{[(2-chloro-5-fluorophenyl)amino]carbonyl}-N~1~-cyclohexyl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.906983
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.7788332
• LogD (pH = 7.4): 2.7788205
• Log P: 2.7788334
• Molar Refractivity: 88.0327 cm^3
• Polarizability: 33.190884 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.15
• LOG S: -4.38
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 5