N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(furan-2-yl)-2-oxoacetamide

• ChemBase ID: 593399
• Molecular Formular: C12H15NO5
• Molecular Mass: 253.2512
• Monoisotopic Mass: 253.09502259
• SMILES: C(=O)(C(=O)N[C@@H]1[C@H](COC1)OCC)c1occc1
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)C(=O)c1ccco1
• InChI: InChI=1S/C12H15NO5/c1-2-17-10-7-16-6-8(10)13-12(15)11(14)9-4-3-5-18-9/h3-5,8,10H,2,6-7H2,1H3,(H,13,15)/t8-,10-/m0/s1
• InChIKey: KKUAYEIVMGYKMW-WPRPVWTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(furan-2-yl)-2-oxoacetamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(furan-2-yl)-2-oxoacetamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2-(2-furyl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.112736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17833278
• LogD (pH = 7.4): 0.17825916
• Log P: 0.17833371
• Molar Refractivity: 61.5725 cm^3
• Polarizability: 23.976252 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.61
• LOG S: -0.53
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 5