1-[3-(methylsulfanyl)propanoyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 785579
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H23N3O3S/c1-27-13-10-19(24)23-12-5-8-17(23)20(25)22-16-7-2-3-9-18(16)26-15-6-4-11-21-14-15/h2-4,6-7,9,11,14,17H,5,8,10,12-13H2,1H3,(H,22,25)
• InChIKey: IXSWEOISUMEADX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(methylsulfanyl)propanoyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[3-(methylsulfanyl)propanoyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[3-(methylthio)propanoyl]-N-[2-(3-pyridinyloxy)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.786923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2413764
• LogD (pH = 7.4): 2.2872186
• Log P: 2.2878609
• Molar Refractivity: 107.0726 cm^3
• Polarizability: 41.07538 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -4.32
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6