N-(1,3-dihydroxypropan-2-yl)-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

• ChemBase ID: 857452
• Molecular Formular: C13H19FN2O3
• Molecular Mass: 270.2999632
• Monoisotopic Mass: 270.1379707
• SMILES: C(=O)(NC(CO)CO)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: OCC(NC(=O)C(c1ccc(cc1)F)N(C)C)CO
• InChI: InChI=1S/C13H19FN2O3/c1-16(2)12(9-3-5-10(14)6-4-9)13(19)15-11(7-17)8-18/h3-6,11-12,17-18H,7-8H2,1-2H3,(H,15,19)
• InChIKey: MBBNEPMPTUWIFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydroxypropan-2-yl)-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
• IUPAC Traditional name: N-(1,3-dihydroxypropan-2-yl)-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
• Synonyms: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-hydroxy-1-(hydroxymethyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.311492
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6792294
• LogD (pH = 7.4): -0.3060025
• Log P: -0.15641938
• Molar Refractivity: 69.6207 cm^3
• Polarizability: 26.907568 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.34
• LOG S: -2.77
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6