N-(2,5-difluorophenyl)-3-[(1-methoxypropan-2-yl)amino]propanamide

• ChemBase ID: 536213
• Molecular Formular: C13H18F2N2O2
• Molecular Mass: 272.2910264
• Monoisotopic Mass: 272.13363427
• SMILES: c1(NC(=O)CCNC(COC)C)cc(ccc1F)F
• Canonical SMILES: COCC(NCCC(=O)Nc1cc(F)ccc1F)C
• InChI: InChI=1S/C13H18F2N2O2/c1-9(8-19-2)16-6-5-13(18)17-12-7-10(14)3-4-11(12)15/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,17,18)
• InChIKey: NLQADYVWJDMVGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-difluorophenyl)-3-[(1-methoxypropan-2-yl)amino]propanamide
• IUPAC Traditional name: N-(2,5-difluorophenyl)-3-[(1-methoxypropan-2-yl)amino]propanamide
• Synonyms: N-(2,5-difluorophenyl)-3-[(2-methoxy-1-methylethyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.666362
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4861342
• LogD (pH = 7.4): -0.12817848
• Log P: 1.6114229
• Molar Refractivity: 69.6498 cm^3
• Polarizability: 26.055063 Å^3
• Polar Surface Area: 50.36 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: 1.39
• LOG S: -2.38
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7