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

• ChemBase ID: 820248
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCCC1C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C21H24N2O4/c1-26-14-20(24)23-12-4-7-19(23)21(25)22-17-10-8-15(9-11-17)16-5-3-6-18(13-16)27-2/h3,5-6,8-11,13,19H,4,7,12,14H2,1-2H3,(H,22,25)
• InChIKey: MVUXMWUMDZITLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.2625349
• Log P: 2.2625353
• Molar Refractivity: 103.9603 cm^3
• Polarizability: 40.887028 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.292228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2625353

供应商提供(Chembridge)

• Log P: 3.06
• LOG S: -3.61
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1