N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 689902
• Molecular Formular: C17H19N3O2S
• Molecular Mass: 329.41666
• Monoisotopic Mass: 329.11979786
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCCc2ccccc2)ncsc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1cscn1
• InChI: InChI=1S/C17H19N3O2S/c21-16-9-14(19-17(22)15-11-23-12-18-15)10-20(16)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,11-12,14H,4,7-10H2,(H,19,22)
• InChIKey: RCDFTKXZBJQSCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
• Synonyms: N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.51648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7935555
• LogD (pH = 7.4): 1.793556
• Log P: 1.793556
• Molar Refractivity: 88.9389 cm^3
• Polarizability: 33.940533 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -3.58
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6