N2-[2-(4-methoxyphenyl)phenyl]-N1-(propan-2-yl)pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 551380
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)NC(C)C
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1C(=O)NC(C)C
• InChI: InChI=1S/C22H27N3O3/c1-15(2)23-22(27)25-14-6-9-20(25)21(26)24-19-8-5-4-7-18(19)16-10-12-17(28-3)13-11-16/h4-5,7-8,10-13,15,20H,6,9,14H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: CZWXQAJSBBIRNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[2-(4-methoxyphenyl)phenyl]-N1-(propan-2-yl)pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: N1-isopropyl-N2-[2-(4-methoxyphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: N~1~-isopropyl-N~2~-(4'-methoxy-2-biphenylyl)-1,2-pyrrolidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.77628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1001704
• LogD (pH = 7.4): 3.1001687
• Log P: 3.1001704
• Molar Refractivity: 110.2477 cm^3
• Polarizability: 43.17827 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: 2.92
• LOG S: -5.64
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3