N1-(3-chloro-4-propoxyphenyl)-N2-methylpyrrolidine-1,2-dicarboxamide

• ChemBase ID: 459479
• Molecular Formular: C16H22ClN3O3
• Molecular Mass: 339.81718
• Monoisotopic Mass: 339.13496926
• SMILES: C(=O)(N1C(C(=O)NC)CCC1)Nc1cc(c(cc1)OCCC)Cl
• Canonical SMILES: CCCOc1ccc(cc1Cl)NC(=O)N1CCCC1C(=O)NC
• InChI: InChI=1S/C16H22ClN3O3/c1-3-9-23-14-7-6-11(10-12(14)17)19-16(22)20-8-4-5-13(20)15(21)18-2/h6-7,10,13H,3-5,8-9H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: FJKMCJUFYGMXHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(3-chloro-4-propoxyphenyl)-N2-methylpyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: N1-(3-chloro-4-propoxyphenyl)-N2-methylpyrrolidine-1,2-dicarboxamide
• Synonyms: N~1~-(3-chloro-4-propoxyphenyl)-N~2~-methylpyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.52347
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1629372
• LogD (pH = 7.4): 2.1629367
• Log P: 2.1629372
• Molar Refractivity: 90.0215 cm^3
• Polarizability: 34.177933 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.53
• LOG S: -2.98
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5