N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase ID: 830553
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: c1(noc2c1CCCC2)C(=O)NC1CC2(OC1)CCNCC2
• Canonical SMILES: O=C(c1noc2c1CCCC2)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C16H23N3O3/c20-15(14-12-3-1-2-4-13(12)22-19-14)18-11-9-16(21-10-11)5-7-17-8-6-16/h11,17H,1-10H2,(H,18,20)
• InChIKey: PJMVVWXGWHGAQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• Synonyms: N-1-oxa-8-azaspiro[4.5]dec-3-yl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.597235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7361915
• LogD (pH = 7.4): -2.0375142
• Log P: 0.48305902
• Molar Refractivity: 82.2729 cm^3
• Polarizability: 31.182865 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.4
• LOG S: -1.77
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 2