N3-ethyl-N1-[2-(2-methoxyphenoxy)phenyl]pyrrolidine-1,3-dicarboxamide

• ChemBase ID: 658355
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: C(=O)(N1CC(C(=O)NCC)CC1)Nc1c(Oc2c(OC)cccc2)cccc1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)Nc1ccccc1Oc1ccccc1OC
• InChI: InChI=1S/C21H25N3O4/c1-3-22-20(25)15-12-13-24(14-15)21(26)23-16-8-4-5-9-17(16)28-19-11-7-6-10-18(19)27-2/h4-11,15H,3,12-14H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: NGTFWHWDFIWCSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-ethyl-N1-[2-(2-methoxyphenoxy)phenyl]pyrrolidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-ethyl-N1-[2-(2-methoxyphenoxy)phenyl]pyrrolidine-1,3-dicarboxamide
• Synonyms: N~3~-ethyl-N~1~-[2-(2-methoxyphenoxy)phenyl]pyrrolidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.754931
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2253692
• LogD (pH = 7.4): 2.2253513
• Log P: 2.2253695
• Molar Refractivity: 107.1895 cm^3
• Polarizability: 40.730396 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.81
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6