7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 548103
• Molecular Formular: C17H17ClN2O5
• Molecular Mass: 364.78028
• Monoisotopic Mass: 364.08259933
• SMILES: c1(oc2c(c1)cc(cc2OC)Cl)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: COc1cc(Cl)cc2c1oc(c2)C(=O)N1CCCC2(C1)CNC(=O)O2
• InChI: InChI=1S/C17H17ClN2O5/c1-23-12-7-11(18)5-10-6-13(24-14(10)12)15(21)20-4-2-3-17(9-20)8-19-16(22)25-17/h5-7H,2-4,8-9H2,1H3,(H,19,22)
• InChIKey: RPPUFLJEKWWTNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(5-chloro-7-methoxy-1-benzofuran-2-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Log P: 1.6556984
• Molar Refractivity: 89.0654 cm^3
• Polarizability: 35.372173 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.262692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6556983
• LogD (pH = 7.4): 1.6556932

供应商提供(Chembridge)

• Log P: 1.3
• LOG S: -2.97
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1