N-(5-oxo-1-propylpyrrolidin-3-yl)-1-benzothiophene-2-carboxamide

• ChemBase ID: 865437
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: c1(sc2c(c1)cccc2)C(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C16H18N2O2S/c1-2-7-18-10-12(9-15(18)19)17-16(20)14-8-11-5-3-4-6-13(11)21-14/h3-6,8,12H,2,7,9-10H2,1H3,(H,17,20)
• InChIKey: NGFLSHYVBDUCML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-oxo-1-propylpyrrolidin-3-yl)-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-(5-oxo-1-propylpyrrolidin-3-yl)-1-benzothiophene-2-carboxamide
• Synonyms: N-(5-oxo-1-propylpyrrolidin-3-yl)-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.499228
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1790044
• LogD (pH = 7.4): 2.1790044
• Log P: 2.1790044
• Molar Refractivity: 82.5307 cm^3
• Polarizability: 32.712723 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: 3.23
• LOG S: -4.16
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4