3-(2,5-dimethoxyphenyl)-1-(2-ethoxybenzoyl)pyrrolidine

• ChemBase ID: 682806
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: C(=O)(N1CC(c2c(ccc(c2)OC)OC)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C(=O)N1CCC(C1)c1cc(OC)ccc1OC
• InChI: InChI=1S/C21H25NO4/c1-4-26-20-8-6-5-7-17(20)21(23)22-12-11-15(14-22)18-13-16(24-2)9-10-19(18)25-3/h5-10,13,15H,4,11-12,14H2,1-3H3
• InChIKey: LDKAUWDVCXLLEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-1-(2-ethoxybenzoyl)pyrrolidine
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-1-(2-ethoxybenzoyl)pyrrolidine
• Synonyms: 3-(2,5-dimethoxyphenyl)-1-(2-ethoxybenzoyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0596066
• LogD (pH = 7.4): 3.0596066
• Log P: 3.0596066
• Molar Refractivity: 101.1756 cm^3
• Polarizability: 38.784782 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.16
• LOG S: -4.49
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6