3-[(4-fluorophenyl)formamido]-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpropanamide

• ChemBase ID: 598093
• Molecular Formular: C17H23FN2O3
• Molecular Mass: 322.3745232
• Monoisotopic Mass: 322.16927083
• SMILES: C(=O)(N(CC1(CO)CCC1)C)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: OCC1(CCC1)CN(C(=O)CCNC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H23FN2O3/c1-20(11-17(12-21)8-2-9-17)15(22)7-10-19-16(23)13-3-5-14(18)6-4-13/h3-6,21H,2,7-12H2,1H3,(H,19,23)
• InChIKey: WLIAPJGJBUPHNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)formamido]-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpropanamide
• IUPAC Traditional name: 3-[(4-fluorophenyl)formamido]-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpropanamide
• Synonyms: 4-fluoro-N-{3-[{[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino]-3-oxopropyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.587474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.868045
• LogD (pH = 7.4): 0.8680453
• Log P: 0.86804533
• Molar Refractivity: 85.3649 cm^3
• Polarizability: 32.394993 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.04
• LOG S: -3.29
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7