2-{[(3S,4R)-4-ethoxyoxolan-3-yl]amino}-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase ID: 643412
• Molecular Formular: C15H21FN2O3
• Molecular Mass: 296.3372432
• Monoisotopic Mass: 296.15362076
• SMILES: [C@@H]1(NCC(=O)NCc2c(F)cccc2)[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C15H21FN2O3/c1-2-21-14-10-20-9-13(14)17-8-15(19)18-7-11-5-3-4-6-12(11)16/h3-6,13-14,17H,2,7-10H2,1H3,(H,18,19)/t13-,14-/m0/s1
• InChIKey: WHNJKCRVJVGIAW-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S,4R)-4-ethoxyoxolan-3-yl]amino}-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-{[(3S,4R)-4-ethoxyoxolan-3-yl]amino}-N-[(2-fluorophenyl)methyl]acetamide
• Synonyms: 2-{[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]amino}-N-(2-fluorobenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.599851
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.30593
• LogD (pH = 7.4): 0.3594202
• Log P: 0.77987945
• Molar Refractivity: 76.5329 cm^3
• Polarizability: 29.993979 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -2.84
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7