3-(2,5-dimethoxyphenyl)-1-(7-methyl-1-benzofuran-2-carbonyl)pyrrolidine

• ChemBase ID: 580652
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1cc2c(o1)c(C)ccc2)OC
• InChI: InChI=1S/C22H23NO4/c1-14-5-4-6-15-11-20(27-21(14)15)22(24)23-10-9-16(13-23)18-12-17(25-2)7-8-19(18)26-3/h4-8,11-12,16H,9-10,13H2,1-3H3
• InChIKey: JRKWZCMOZBWQRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-1-(7-methyl-1-benzofuran-2-carbonyl)pyrrolidine
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-1-(7-methyl-1-benzofuran-2-carbonyl)pyrrolidine
• Synonyms: 3-(2,5-dimethoxyphenyl)-1-[(7-methyl-1-benzofuran-2-yl)carbonyl]pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4530158
• LogD (pH = 7.4): 3.4530158
• Log P: 3.4530158
• Molar Refractivity: 103.7236 cm^3
• Polarizability: 40.57472 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.9
• LOG S: -4.34
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 4