2-[3-({cyclohexyl[(4-fluorophenyl)methyl]carbamoyl}amino)phenyl]acetamide

• ChemBase ID: 858294
• Molecular Formular: C22H26FN3O2
• Molecular Mass: 383.4591432
• Monoisotopic Mass: 383.20090531
• SMILES: C(=O)(N(Cc1ccc(F)cc1)C1CCCCC1)Nc1cc(CC(=O)N)ccc1
• Canonical SMILES: NC(=O)Cc1cccc(c1)NC(=O)N(C1CCCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O2/c23-18-11-9-16(10-12-18)15-26(20-7-2-1-3-8-20)22(28)25-19-6-4-5-17(13-19)14-21(24)27/h4-6,9-13,20H,1-3,7-8,14-15H2,(H2,24,27)(H,25,28)
• InChIKey: QALYGURTMVEQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({cyclohexyl[(4-fluorophenyl)methyl]carbamoyl}amino)phenyl]acetamide
• IUPAC Traditional name: 2-[3-({cyclohexyl[(4-fluorophenyl)methyl]carbamoyl}amino)phenyl]acetamide
• Synonyms: 2-[3-({[cyclohexyl(4-fluorobenzyl)amino]carbonyl}amino)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.297459
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.822014
• LogD (pH = 7.4): 3.8220136
• Log P: 3.822014
• Molar Refractivity: 108.3641 cm^3
• Polarizability: 40.802513 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.07
• LOG S: -4.62
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6