N-(oxan-3-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase ID: 422996
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: c1(noc2c1CCCC2)C(=O)NC1COCCC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)NC1CCCOC1
• InChI: InChI=1S/C13H18N2O3/c16-13(14-9-4-3-7-17-8-9)12-10-5-1-2-6-11(10)18-15-12/h9H,1-8H2,(H,14,16)
• InChIKey: GVKFFLLVTFRTKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-3-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-(oxan-3-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• Synonyms: N-(tetrahydro-2H-pyran-3-yl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.597379
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4328947
• LogD (pH = 7.4): 1.4328923
• Log P: 1.4328948
• Molar Refractivity: 66.8715 cm^3
• Polarizability: 24.878328 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -2.89
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 2