3-(2,5-dimethoxyphenyl)-1-(2-methylfuran-3-carbonyl)pyrrolidine

• ChemBase ID: 413023
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: c1(C(=O)N2CC(c3c(ccc(c3)OC)OC)CC2)c(occ1)C
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1ccoc1C)OC
• InChI: InChI=1S/C18H21NO4/c1-12-15(7-9-23-12)18(20)19-8-6-13(11-19)16-10-14(21-2)4-5-17(16)22-3/h4-5,7,9-10,13H,6,8,11H2,1-3H3
• InChIKey: GQJUCLYQEJPBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-1-(2-methylfuran-3-carbonyl)pyrrolidine
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-1-(2-methylfuran-3-carbonyl)pyrrolidine
• Synonyms: 3-(2,5-dimethoxyphenyl)-1-(2-methyl-3-furoyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2002769
• LogD (pH = 7.4): 2.2002769
• Log P: 2.2002769
• Molar Refractivity: 87.6269 cm^3
• Polarizability: 33.076637 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: 2.61
• LOG S: -3.73
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 4