N2-methyl-N2-[(4-phenoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 737998
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(C(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)CCC1)C(=O)N
• Canonical SMILES: O=C(C1CCCN1C(=O)N)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C20H23N3O3/c1-22(19(24)18-8-5-13-23(18)20(21)25)14-15-9-11-17(12-10-15)26-16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H2,21,25)
• InChIKey: UBWDFZCTQREOCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-methyl-N2-[(4-phenoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: N2-methyl-N2-[(4-phenoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: N~2~-methyl-N~2~-(4-phenoxybenzyl)-1,2-pyrrolidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.642403
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0444252
• LogD (pH = 7.4): 2.0444252
• Log P: 2.0444252
• Molar Refractivity: 98.7759 cm^3
• Polarizability: 38.20977 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.35
• LOG S: -2.93
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5