1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-ethyl-2,5-dihydro-1H-pyrrole

• ChemBase ID: 577183
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: c1(C(=O)N2C(C=CC2)CC)oc2c(c1C)ccc(c2)C
• Canonical SMILES: CCC1C=CCN1C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C17H19NO2/c1-4-13-6-5-9-18(13)17(19)16-12(3)14-8-7-11(2)10-15(14)20-16/h5-8,10,13H,4,9H2,1-3H3
• InChIKey: DSCUCXPJBRYFDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-ethyl-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-ethyl-2,5-dihydropyrrole
• Synonyms: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-2-ethyl-2,5-dihydro-1H-pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6719937
• LogD (pH = 7.4): 3.6719937
• Log P: 3.6719937
• Molar Refractivity: 81.0232 cm^3
• Polarizability: 31.165272 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.72
• LOG S: -3.49
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 2