N-(5-fluoro-2-methylphenyl)-2-{[1-(methoxymethyl)cyclobutyl]formamido}propanamide

• ChemBase ID: 832013
• Molecular Formular: C17H23FN2O3
• Molecular Mass: 322.3745232
• Monoisotopic Mass: 322.16927083
• SMILES: C(=O)(C1(COC)CCC1)NC(C(=O)Nc1cc(ccc1C)F)C
• Canonical SMILES: COCC1(CCC1)C(=O)NC(C(=O)Nc1cc(F)ccc1C)C
• InChI: InChI=1S/C17H23FN2O3/c1-11-5-6-13(18)9-14(11)20-15(21)12(2)19-16(22)17(10-23-3)7-4-8-17/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: OUIUCTNTRKKUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-fluoro-2-methylphenyl)-2-{[1-(methoxymethyl)cyclobutyl]formamido}propanamide
• IUPAC Traditional name: N-(5-fluoro-2-methylphenyl)-2-{[1-(methoxymethyl)cyclobutyl]formamido}propanamide
• Synonyms: N-{2-[(5-fluoro-2-methylphenyl)amino]-1-methyl-2-oxoethyl}-1-(methoxymethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.956302
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.473295
• LogD (pH = 7.4): 2.4732842
• Log P: 2.473295
• Molar Refractivity: 86.5031 cm^3
• Polarizability: 32.589333 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -3.23
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6