N-{[(3,4-difluorophenyl)carbamoyl]methyl}-3-methylbut-2-enamide

• ChemBase ID: 682106
• Molecular Formular: C13H14F2N2O2
• Molecular Mass: 268.2592664
• Monoisotopic Mass: 268.10233414
• SMILES: C(=O)(C=C(C)C)NCC(=O)Nc1cc(c(cc1)F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)F)CNC(=O)C=C(C)C
• InChI: InChI=1S/C13H14F2N2O2/c1-8(2)5-12(18)16-7-13(19)17-9-3-4-10(14)11(15)6-9/h3-6H,7H2,1-2H3,(H,16,18)(H,17,19)
• InChIKey: ZZDZKACVDXHBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3,4-difluorophenyl)carbamoyl]methyl}-3-methylbut-2-enamide
• IUPAC Traditional name: N-{[(3,4-difluorophenyl)carbamoyl]methyl}-3-methylbut-2-enamide
• Synonyms: N-{2-[(3,4-difluorophenyl)amino]-2-oxoethyl}-3-methylbut-2-enamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.241778
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7773656
• LogD (pH = 7.4): 1.7773606
• Log P: 1.777366
• Molar Refractivity: 68.7605 cm^3
• Polarizability: 24.833061 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.23
• LOG S: -3.06
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4