2-butyl-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-2,5-dihydro-1H-pyrrole

• ChemBase ID: 701624
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C19H23NO3/c1-4-5-7-14-8-6-11-20(14)19(21)18-13(2)16-10-9-15(22-3)12-17(16)23-18/h6,8-10,12,14H,4-5,7,11H2,1-3H3
• InChIKey: FIZYQVPVRAYBQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8900383
• LogD (pH = 7.4): 3.8900383
• Log P: 3.8900383
• Molar Refractivity: 91.6472 cm^3
• Polarizability: 35.591263 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.17
• LOG S: -4.19
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 5