3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide

• ChemBase ID: 768747
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1c(ncs1)C)c1cc(ccc1)C
• Canonical SMILES: O=C(NC1CN(C(=O)C1)c1cccc(c1)C)CCc1scnc1C
• InChI: InChI=1S/C18H21N3O2S/c1-12-4-3-5-15(8-12)21-10-14(9-18(21)23)20-17(22)7-6-16-13(2)19-11-24-16/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,20,22)
• InChIKey: JNPXYVOHXVQUKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide
• Synonyms: N-[1-(3-methylphenyl)-5-oxo-3-pyrrolidinyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.192294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8095928
• LogD (pH = 7.4): 1.8099219
• Log P: 1.8099262
• Molar Refractivity: 93.3431 cm^3
• Polarizability: 35.804665 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: 1.23
• LOG S: -2.75
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5