3-(2,5-dioxopyrrolidin-1-yl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]benzamide

• ChemBase ID: 675411
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: N1(c2cc(C(=O)NCc3sc(nc3CC)C)ccc2)C(=O)CCC1=O
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1cccc(c1)N1C(=O)CCC1=O)C
• InChI: InChI=1S/C18H19N3O3S/c1-3-14-15(25-11(2)20-14)10-19-18(24)12-5-4-6-13(9-12)21-16(22)7-8-17(21)23/h4-6,9H,3,7-8,10H2,1-2H3,(H,19,24)
• InChIKey: LMUSIILAFACWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxopyrrolidin-1-yl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]benzamide
• IUPAC Traditional name: 3-(2,5-dioxopyrrolidin-1-yl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]benzamide
• Synonyms: 3-(2,5-dioxopyrrolidin-1-yl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.431789
• LogD (pH = 7.4): 1.4331381
• Log P: 1.4331554
• Molar Refractivity: 94.195 cm^3
• Polarizability: 35.692215 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -2.4
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5