7-[(3-methyl-1-benzofuran-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase ID: 841931
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: c1(c(c2c(o1)cccc2)C)CN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1oc3c(c1C)cccc3)COCC2
• InChI: InChI=1S/C18H21NO3/c1-13-14-4-2-3-5-15(14)22-16(13)10-19-11-18(7-6-17(19)20)8-9-21-12-18/h2-5H,6-12H2,1H3
• InChIKey: JSXNVIFYYBISEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methyl-1-benzofuran-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-[(3-methyl-1-benzofuran-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• Synonyms: 7-[(3-methyl-1-benzofuran-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0374506
• LogD (pH = 7.4): 2.0374506
• Log P: 2.0374506
• Molar Refractivity: 83.792 cm^3
• Polarizability: 33.4809 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: 2.38
• LOG S: -4.1
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 2