N-(2,3-dihydroxypropyl)-6-(methoxymethyl)-N-methylpyridine-2-carboxamide

• ChemBase ID: 705572
• Molecular Formular: C12H18N2O4
• Molecular Mass: 254.28232
• Monoisotopic Mass: 254.12665707
• SMILES: C(=O)(c1nc(COC)ccc1)N(CC(O)CO)C
• Canonical SMILES: CN(C(=O)c1cccc(n1)COC)CC(CO)O
• InChI: InChI=1S/C12H18N2O4/c1-14(6-10(16)7-15)12(17)11-5-3-4-9(13-11)8-18-2/h3-5,10,15-16H,6-8H2,1-2H3
• InChIKey: GZKJJBYIZFCFFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydroxypropyl)-6-(methoxymethyl)-N-methylpyridine-2-carboxamide
• IUPAC Traditional name: N-(2,3-dihydroxypropyl)-6-(methoxymethyl)-N-methylpyridine-2-carboxamide
• Synonyms: N-(2,3-dihydroxypropyl)-6-(methoxymethyl)-N-methylpyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982531
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.923773
• LogD (pH = 7.4): -0.92377234
• Log P: -0.9237722
• Molar Refractivity: 65.7006 cm^3
• Polarizability: 25.314392 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.96
• LOG S: -0.69
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 6