3-chloro-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)thiophene-2-carboxamide

• ChemBase ID: 818026
• Molecular Formular: C17H17ClN2O2S
• Molecular Mass: 348.84708
• Monoisotopic Mass: 348.06992647
• SMILES: c1(C(=O)NCc2c(CN3C(=O)CCC3)cccc2)c(ccs1)Cl
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNC(=O)c1sccc1Cl
• InChI: InChI=1S/C17H17ClN2O2S/c18-14-7-9-23-16(14)17(22)19-10-12-4-1-2-5-13(12)11-20-8-3-6-15(20)21/h1-2,4-5,7,9H,3,6,8,10-11H2,(H,19,22)
• InChIKey: LZBMFONSACHRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: 3-chloro-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)thiophene-2-carboxamide
• Synonyms: 3-chloro-N-{2-[(2-oxopyrrolidin-1-yl)methyl]benzyl}thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.937897
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6842554
• LogD (pH = 7.4): 2.6842544
• Log P: 2.6842554
• Molar Refractivity: 92.0496 cm^3
• Polarizability: 34.88554 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.22
• LOG S: -3.64
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5