N-butyl-N-[(4-fluorophenyl)methyl]-2-(2-hydroxyphenyl)acetamide

• ChemBase ID: 451737
• Molecular Formular: C19H22FNO2
• Molecular Mass: 315.3818832
• Monoisotopic Mass: 315.16345717
• SMILES: C(=O)(N(Cc1ccc(F)cc1)CCCC)Cc1c(O)cccc1
• Canonical SMILES: CCCCN(C(=O)Cc1ccccc1O)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H22FNO2/c1-2-3-12-21(14-15-8-10-17(20)11-9-15)19(23)13-16-6-4-5-7-18(16)22/h4-11,22H,2-3,12-14H2,1H3
• InChIKey: ZTJYXYKASZEMAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-[(4-fluorophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
• IUPAC Traditional name: N-butyl-N-[(4-fluorophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
• Synonyms: N-butyl-N-(4-fluorobenzyl)-2-(2-hydroxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.286104
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1388416
• LogD (pH = 7.4): 4.1333375
• Log P: 4.138912
• Molar Refractivity: 89.6647 cm^3
• Polarizability: 34.269653 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.67
• LOG S: -4.05
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7