N-(1-benzothiophen-5-ylmethyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 336634
• Molecular Formular: C17H18N2O2S
• Molecular Mass: 314.40202
• Monoisotopic Mass: 314.10889883
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cc2c(scc2)cc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C17H18N2O2S/c20-16-8-13(10-19(16)14-2-3-14)17(21)18-9-11-1-4-15-12(7-11)5-6-22-15/h1,4-7,13-14H,2-3,8-10H2,(H,18,21)
• InChIKey: DQNMPAUDCYHWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-5-ylmethyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-(1-benzothiophen-5-ylmethyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-(1-benzothien-5-ylmethyl)-1-cyclopropyl-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.493806
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5055146
• LogD (pH = 7.4): 1.5055146
• Log P: 1.5055146
• Molar Refractivity: 85.1233 cm^3
• Polarizability: 34.017647 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.49
• LOG S: -3.62
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4