N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2,1-benzoxazole-3-carboxamide

• ChemBase ID: 786716
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: c1(c2c(no1)cccc2)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1onc2c1cccc2
• InChI: InChI=1S/C14H16N2O4/c1-2-19-12-8-18-7-11(12)15-14(17)13-9-5-3-4-6-10(9)16-20-13/h3-6,11-12H,2,7-8H2,1H3,(H,15,17)/t11-,12-/m0/s1
• InChIKey: FDBHEMPQCJWJIR-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2,1-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2,1-benzoxazole-3-carboxamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2,1-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.429487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9183018
• LogD (pH = 7.4): 0.9182983
• Log P: 0.91830194
• Molar Refractivity: 71.6378 cm^3
• Polarizability: 28.406744 Å^3
• Polar Surface Area: 73.59 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: 0.12
• LOG S: -2.63
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 4