N-[3-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)carbamoyl}amino)-4-methylphenyl]-2-methoxyacetamide

• ChemBase ID: 475511
• Molecular Formular: C16H23N3O5
• Molecular Mass: 337.37092
• Monoisotopic Mass: 337.16377085
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)C)Nc1cc(NC(=O)COC)ccc1C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)N([C@H]1COC[C@@H]1O)C)C
• InChI: InChI=1S/C16H23N3O5/c1-10-4-5-11(17-15(21)9-23-3)6-12(10)18-16(22)19(2)13-7-24-8-14(13)20/h4-6,13-14,20H,7-9H2,1-3H3,(H,17,21)(H,18,22)/t13-,14-/m0/s1
• InChIKey: AIBOAOVNUOTHPM-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)carbamoyl}amino)-4-methylphenyl]-2-methoxyacetamide
• IUPAC Traditional name: N-[3-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)carbamoyl}amino)-4-methylphenyl]-2-methoxyacetamide
• Synonyms: N-[3-({[[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl](methyl)amino]carbonyl}amino)-4-methylphenyl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.792343
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.11270464
• LogD (pH = 7.4): 0.11270299
• Log P: 0.11270467
• Molar Refractivity: 90.4559 cm^3
• Polarizability: 33.561436 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.21
• LOG S: -2.79
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 5