N2-(4-methoxy-3-pentanamidophenyl)pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 865161
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: N1(C(=O)N)C(C(=O)Nc2cc(NC(=O)CCCC)c(cc2)OC)CCC1
• Canonical SMILES: CCCCC(=O)Nc1cc(ccc1OC)NC(=O)C1CCCN1C(=O)N
• InChI: InChI=1S/C18H26N4O4/c1-3-4-7-16(23)21-13-11-12(8-9-15(13)26-2)20-17(24)14-6-5-10-22(14)18(19)25/h8-9,11,14H,3-7,10H2,1-2H3,(H2,19,25)(H,20,24)(H,21,23)
• InChIKey: FPXFAPJESSUMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(4-methoxy-3-pentanamidophenyl)pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: N2-(4-methoxy-3-pentanamidophenyl)pyrrolidine-1,2-dicarboxamide
• Synonyms: N~2~-[4-methoxy-3-(pentanoylamino)phenyl]pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.298235
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2832694
• LogD (pH = 7.4): 1.2832643
• Log P: 1.2832695
• Molar Refractivity: 99.7393 cm^3
• Polarizability: 37.165775 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.23
• LOG S: -3.35
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 7