2-[3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)phenoxy]acetamide

• ChemBase ID: 619754
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: N([C@@H]1[C@@H](O)COC1)(Cc1cc(OCC(=O)N)ccc1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C15H22N2O4/c1-2-17(13-8-20-9-14(13)18)7-11-4-3-5-12(6-11)21-10-15(16)19/h3-6,13-14,18H,2,7-10H2,1H3,(H2,16,19)/t13-,14-/m0/s1
• InChIKey: JHXDWCLZLANPJG-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)phenoxy]acetamide
• IUPAC Traditional name: 2-[3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)phenoxy]acetamide
• Synonyms: 2-[3-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.734682
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6235294
• LogD (pH = 7.4): -0.84951997
• Log P: -0.004248357
• Molar Refractivity: 78.4265 cm^3
• Polarizability: 30.914547 Å^3
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.25
• LOG S: -2.87
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 7