N-(3-fluoro-2-methylphenyl)-2-{[(3S,4R)-4-methoxyoxolan-3-yl]amino}acetamide

• ChemBase ID: 484901
• Molecular Formular: C14H19FN2O3
• Molecular Mass: 282.3106632
• Monoisotopic Mass: 282.1379707
• SMILES: c1(c(NC(=O)CN[C@@H]2[C@H](COC2)OC)cccc1F)C
• Canonical SMILES: CO[C@H]1COC[C@@H]1NCC(=O)Nc1cccc(c1C)F
• InChI: InChI=1S/C14H19FN2O3/c1-9-10(15)4-3-5-11(9)17-14(18)6-16-12-7-20-8-13(12)19-2/h3-5,12-13,16H,6-8H2,1-2H3,(H,17,18)/t12-,13-/m0/s1
• InChIKey: QNYVUCUAJNSIDV-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluoro-2-methylphenyl)-2-{[(3S,4R)-4-methoxyoxolan-3-yl]amino}acetamide
• IUPAC Traditional name: N-(3-fluoro-2-methylphenyl)-2-{[(3S,4R)-4-methoxyoxolan-3-yl]amino}acetamide
• Synonyms: N-(3-fluoro-2-methylphenyl)-2-{[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.186241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5432588
• LogD (pH = 7.4): 0.98440903
• Log P: 1.2295883
• Molar Refractivity: 73.7713 cm^3
• Polarizability: 28.084318 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -2.35
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5