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

• ChemBase ID: 862119
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)C(c1ccccc1C)N(C)C)CO
• InChI: InChI=1S/C14H22N2O3/c1-10-6-4-5-7-12(10)13(16(2)3)14(19)15-11(8-17)9-18/h4-7,11,13,17-18H,8-9H2,1-3H3,(H,15,19)
• InChIKey: QIEKCOVSRJNSOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.290846
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6844642
• LogD (pH = 7.4): -0.08871345
• Log P: 0.21430007
• Molar Refractivity: 74.4455 cm^3
• Polarizability: 28.956825 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: 0.75
• LOG S: -1.78
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6