ethyl 5-{[2-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-5-oxopyrrolidin-1-yl]methyl}furan-2-carboxylate

• ChemBase ID: 467130
• Molecular Formular: C22H28N2O5
• Molecular Mass: 400.46812
• Monoisotopic Mass: 400.19982201
• SMILES: N1(C(=O)CCC1CCNCc1cc(OC)ccc1)Cc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CN1C(CCNCc2cccc(c2)OC)CCC1=O
• InChI: InChI=1S/C22H28N2O5/c1-3-28-22(26)20-9-8-19(29-20)15-24-17(7-10-21(24)25)11-12-23-14-16-5-4-6-18(13-16)27-2/h4-6,8-9,13,17,23H,3,7,10-12,14-15H2,1-2H3
• InChIKey: ZUVNHSBEOLQGRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{[2-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-5-oxopyrrolidin-1-yl]methyl}furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-{[2-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-5-oxopyrrolidin-1-yl]methyl}furan-2-carboxylate
• Synonyms: ethyl 5-[(2-{2-[(3-methoxybenzyl)amino]ethyl}-5-oxo-1-pyrrolidinyl)methyl]-2-furoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1456046
• LogD (pH = 7.4): -0.071643285
• Log P: 2.0311978
• Molar Refractivity: 109.1453 cm^3
• Polarizability: 42.326893 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.67
• LOG S: -3.12
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 8