N-[2-(4-methoxyphenyl)phenyl]-1-[2-(methylsulfanyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 668335
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: N1(C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1CCCC1C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C21H24N2O3S/c1-26-16-11-9-15(10-12-16)17-6-3-4-7-18(17)22-21(25)19-8-5-13-23(19)20(24)14-27-2/h3-4,6-7,9-12,19H,5,8,13-14H2,1-2H3,(H,22,25)
• InChIKey: INYINIXJGLAAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.782638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0502315
• LogD (pH = 7.4): 3.0502298
• Log P: 3.0502315
• Molar Refractivity: 109.9871 cm^3
• Polarizability: 43.26508 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: 2.73
• LOG S: -4.7
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4