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

• ChemBase ID: 329077
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N1(C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)C(=O)CC=C
• Canonical SMILES: C=CCC(=O)N1CCCC1C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C22H24N2O3/c1-3-7-21(25)24-15-6-10-20(24)22(26)23-19-9-5-4-8-18(19)16-11-13-17(27-2)14-12-16/h3-5,8-9,11-14,20H,1,6-7,10,15H2,2H3,(H,23,26)
• InChIKey: KKPJFHGPBLCVPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.782648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2777734
• LogD (pH = 7.4): 3.2777717
• Log P: 3.2777734
• Molar Refractivity: 106.7789 cm^3
• Polarizability: 41.812817 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: 2.48
• LOG S: -4.5
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5