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

• ChemBase ID: 494287
• Molecular Formular: C18H20N2O2S
• Molecular Mass: 328.4286
• Monoisotopic Mass: 328.12454889
• SMILES: C1(=O)N(CC(C1)NC(=O)c1cscc1)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1cscc1
• InChI: InChI=1S/C18H20N2O2S/c21-17-11-16(19-18(22)15-8-10-23-13-15)12-20(17)9-4-7-14-5-2-1-3-6-14/h1-3,5-6,8,10,13,16H,4,7,9,11-12H2,(H,19,22)
• InChIKey: IOCKLEJQVVBPFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.04699
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5293548
• LogD (pH = 7.4): 2.5293548
• Log P: 2.5293548
• Molar Refractivity: 91.2083 cm^3
• Polarizability: 34.794495 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: 3.6
• LOG S: -4.08
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6