N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 462197
• Molecular Formular: C16H16ClN3O2S
• Molecular Mass: 349.83514
• Monoisotopic Mass: 349.06517545
• SMILES: c1(C(=O)NC2CC(=O)N(Cc3c(Cl)cccc3)C2)c(ncs1)C
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1Cl)NC(=O)c1scnc1C
• InChI: InChI=1S/C16H16ClN3O2S/c1-10-15(23-9-18-10)16(22)19-12-6-14(21)20(8-12)7-11-4-2-3-5-13(11)17/h2-5,9,12H,6-8H2,1H3,(H,19,22)
• InChIKey: JWWNEKFDXAXRAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: N-[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.534076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5423154
• LogD (pH = 7.4): 1.5423295
• Log P: 1.54233
• Molar Refractivity: 89.1353 cm^3
• Polarizability: 33.947117 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -3.54
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4