N-(2,5-difluorophenyl)-3-[(2-hydroxy-3-phenylpropyl)amino]propanamide

• ChemBase ID: 505482
• Molecular Formular: C18H20F2N2O2
• Molecular Mass: 334.3604064
• Monoisotopic Mass: 334.14928433
• SMILES: c1(NC(=O)CCNCC(Cc2ccccc2)O)cc(ccc1F)F
• Canonical SMILES: OC(Cc1ccccc1)CNCCC(=O)Nc1cc(F)ccc1F
• InChI: InChI=1S/C18H20F2N2O2/c19-14-6-7-16(20)17(11-14)22-18(24)8-9-21-12-15(23)10-13-4-2-1-3-5-13/h1-7,11,15,21,23H,8-10,12H2,(H,22,24)
• InChIKey: JQCYCJDNWXJAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-difluorophenyl)-3-[(2-hydroxy-3-phenylpropyl)amino]propanamide
• IUPAC Traditional name: N-(2,5-difluorophenyl)-3-[(2-hydroxy-3-phenylpropyl)amino]propanamide
• Synonyms: N-(2,5-difluorophenyl)-3-[(2-hydroxy-3-phenylpropyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.665652
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.44068977
• LogD (pH = 7.4): 0.98469347
• Log P: 2.6246228
• Molar Refractivity: 89.5176 cm^3
• Polarizability: 33.590225 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.34
• LOG S: -3.64
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 8