2-ethyl-4-methyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 790287
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: CCc1nc(c(s1)C(=O)NCc1ccc(cc1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C19H23N3O2S/c1-3-16-21-13(2)17(25-16)18(23)20-12-14-6-8-15(9-7-14)19(24)22-10-4-5-11-22/h6-9H,3-5,10-12H2,1-2H3,(H,20,23)
• InChIKey: UYLTXOHOIMYYMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-4-methyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1,3-thiazole-5-carboxamide
• Synonyms: 2-ethyl-4-methyl-N-[4-(pyrrolidin-1-ylcarbonyl)benzyl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.850142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2219548
• LogD (pH = 7.4): 2.222027
• Log P: 2.222028
• Molar Refractivity: 99.7101 cm^3
• Polarizability: 37.237522 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.22
• LOG S: -3.7
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5