1-(2-acetamidoacetyl)-N-[4-(3-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 462878
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)C(=O)CNC(=O)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN1C(=O)CNC(=O)C
• InChI: InChI=1S/C22H25N3O4/c1-15(26)23-14-21(27)25-12-4-7-20(25)22(28)24-18-10-8-16(9-11-18)17-5-3-6-19(13-17)29-2/h3,5-6,8-11,13,20H,4,7,12,14H2,1-2H3,(H,23,26)(H,24,28)
• InChIKey: DYPVRCITZNORCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-acetamidoacetyl)-N-[4-(3-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(2-acetamidoacetyl)-N-[4-(3-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: N-acetylglycyl-N-(3'-methoxy-4-biphenylyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.843353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3313736
• LogD (pH = 7.4): 1.3313721
• Log P: 1.3313736
• Molar Refractivity: 110.3104 cm^3
• Polarizability: 43.244553 Å^3
• Polar Surface Area: 87.74 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: 2.45
• LOG S: -3.59
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5