8-[4-(5-methylfuran-2-yl)benzoyl]-1-oxa-8-azaspiro[4.6]undecane

• ChemBase ID: 314059
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: C(=O)(N1CCC2(OCCC2)CCC1)c1ccc(c2oc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(o1)c1ccc(cc1)C(=O)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C21H25NO3/c1-16-4-9-19(25-16)17-5-7-18(8-6-17)20(23)22-13-2-10-21(12-14-22)11-3-15-24-21/h4-9H,2-3,10-15H2,1H3
• InChIKey: YFESKOPTMQSUSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(5-methylfuran-2-yl)benzoyl]-1-oxa-8-azaspiro[4.6]undecane
• IUPAC Traditional name: 8-[4-(5-methylfuran-2-yl)benzoyl]-1-oxa-8-azaspiro[4.6]undecane
• Synonyms: 8-[4-(5-methyl-2-furyl)benzoyl]-1-oxa-8-azaspiro[4.6]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9863863
• LogD (pH = 7.4): 2.9863865
• Log P: 2.9863865
• Molar Refractivity: 98.1573 cm^3
• Polarizability: 38.55109 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.74
• LOG S: -4.01
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 2