3-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-(thiophen-2-yl)urea

• ChemBase ID: 611127
• Molecular Formular: C16H16ClN3O2S
• Molecular Mass: 349.83514
• Monoisotopic Mass: 349.06517545
• SMILES: N1(C(=O)CC(NC(=O)Nc2sccc2)C1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1cccs1)NC1CN(C(=O)C1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H16ClN3O2S/c17-13-5-2-1-4-11(13)9-20-10-12(8-15(20)21)18-16(22)19-14-6-3-7-23-14/h1-7,12H,8-10H2,(H2,18,19,22)
• InChIKey: DKCXWXNNKRMJRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-(thiophen-2-yl)urea
• IUPAC Traditional name: 3-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-(thiophen-2-yl)urea
• Synonyms: N-[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]-N'-2-thienylurea

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.619688
• LogD (pH = 7.4): 2.6195178
• Log P: 2.6196902
• Molar Refractivity: 90.2783 cm^3
• Polarizability: 34.37634 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.779382

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.49
• LOG S: -4.01
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4