5-acetyl-N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)thiophene-2-carboxamide

• ChemBase ID: 463882
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: N1(C(=O)CC(NC(=O)c2sc(cc2)C(=O)C)C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C18H24N2O3S/c1-12(21)15-8-9-16(24-15)18(23)19-13-10-17(22)20(11-13)14-6-4-2-3-5-7-14/h8-9,13-14H,2-7,10-11H2,1H3,(H,19,23)
• InChIKey: PLWOSGPSAHDMPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)thiophene-2-carboxamide
• Synonyms: 5-acetyl-N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.373203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1380172
• LogD (pH = 7.4): 2.138017
• Log P: 2.1380174
• Molar Refractivity: 92.8259 cm^3
• Polarizability: 35.63974 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -4.15
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4