3-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]thiophene-2-carboxamide

• ChemBase ID: 376843
• Molecular Formular: C19H22N2O2S
• Molecular Mass: 342.45518
• Monoisotopic Mass: 342.14019895
• SMILES: C1(=O)N(CC(C1)NC(=O)c1c(ccs1)C)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1sccc1C
• InChI: InChI=1S/C19H22N2O2S/c1-14-9-11-24-18(14)19(23)20-16-12-17(22)21(13-16)10-5-8-15-6-3-2-4-7-15/h2-4,6-7,9,11,16H,5,8,10,12-13H2,1H3,(H,20,23)
• InChIKey: UOGDYRYVTBXPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]thiophene-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]thiophene-2-carboxamide
• Synonyms: 3-methyl-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.882042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1752155
• LogD (pH = 7.4): 3.1752155
• Log P: 3.1752157
• Molar Refractivity: 96.0336 cm^3
• Polarizability: 36.55557 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.58
• LOG S: -4.5
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6