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

• ChemBase ID: 604759
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)C(=O)CC=C
• Canonical SMILES: C=CCC(=O)N1CCCC1C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C22H24N2O3/c1-3-6-21(25)24-14-5-9-20(24)22(26)23-18-12-10-16(11-13-18)17-7-4-8-19(15-17)27-2/h3-4,7-8,10-13,15,20H,1,5-6,9,14H2,2H3,(H,23,26)
• InChIKey: BKUBASVYHFFKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.292281
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2777734
• LogD (pH = 7.4): 3.277773
• Log P: 3.2777734
• Molar Refractivity: 106.7789 cm^3
• Polarizability: 41.81212 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -4.7
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5