N-[2-(4-methoxyphenyl)phenyl]-1-(propane-1-sulfonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 740789
• Molecular Formular: C21H26N2O4S
• Molecular Mass: 402.50714
• Monoisotopic Mass: 402.16132832
• SMILES: S(=O)(=O)(N1C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCCC1C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C21H26N2O4S/c1-3-15-28(25,26)23-14-6-9-20(23)21(24)22-19-8-5-4-7-18(19)16-10-12-17(27-2)13-11-16/h4-5,7-8,10-13,20H,3,6,9,14-15H2,1-2H3,(H,22,24)
• InChIKey: VRBIAZNCKNWKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.745032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.963215
• LogD (pH = 7.4): 2.9632134
• Log P: 2.9632154
• Molar Refractivity: 110.5043 cm^3
• Polarizability: 44.295067 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.17
• LOG S: -4.83
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3