N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-oxo-2H-chromene-3-carboxamide

• ChemBase ID: 330026
• Molecular Formular: C16H17NO5
• Molecular Mass: 303.30988
• Monoisotopic Mass: 303.11067265
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C16H17NO5/c1-2-21-14-9-20-8-12(14)17-15(18)11-7-10-5-3-4-6-13(10)22-16(11)19/h3-7,12,14H,2,8-9H2,1H3,(H,17,18)/t12-,14-/m0/s1
• InChIKey: QUSPYSIDRZSAGJ-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-oxo-2H-chromene-3-carboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-oxochromene-3-carboxamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2-oxo-2H-chromene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.308287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99820215
• LogD (pH = 7.4): 0.99819756
• Log P: 0.99820226
• Molar Refractivity: 78.5488 cm^3
• Polarizability: 30.502146 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -1.93
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 4