N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 405498
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: c1(nc(sc1)CCC)C(=O)NC1CC(=O)N(C2Cc3c(C2)cccc3)C1
• Canonical SMILES: CCCc1scc(n1)C(=O)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O2S/c1-2-5-18-22-17(12-26-18)20(25)21-15-10-19(24)23(11-15)16-8-13-6-3-4-7-14(13)9-16/h3-4,6-7,12,15-16H,2,5,8-11H2,1H3,(H,21,25)
• InChIKey: VXWYBGUNQGATGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.709007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7168097
• LogD (pH = 7.4): 2.7168121
• Log P: 2.7168121
• Molar Refractivity: 100.9863 cm^3
• Polarizability: 38.64481 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: 2.35
• LOG S: -3.9
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5