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

• ChemBase ID: 824647
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: S(=O)(=O)(N1C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C19H22N2O4S/c1-25-15-11-9-14(10-12-15)16-6-3-4-7-17(16)20-19(22)18-8-5-13-21(18)26(2,23)24/h3-4,6-7,9-12,18H,5,8,13H2,1-2H3,(H,20,22)
• InChIKey: BBIQGAWOQSMIHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.745044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9316957
• LogD (pH = 7.4): 1.9316938
• Log P: 1.9316957
• Molar Refractivity: 101.1079 cm^3
• Polarizability: 40.612263 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -4.08
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3