N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1,2,3-thiadiazole-4-carboxamide

• ChemBase ID: 691787
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCCc2ccccc2)nnsc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1csnn1
• InChI: InChI=1S/C16H18N4O2S/c21-15-9-13(17-16(22)14-11-23-19-18-14)10-20(15)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,11,13H,4,7-10H2,(H,17,22)
• InChIKey: LVTJRAPIIHGZFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1,2,3-thiadiazole-4-carboxamide
• IUPAC Traditional name: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1,2,3-thiadiazole-4-carboxamide
• Synonyms: N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]-1,2,3-thiadiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.711246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7235004
• LogD (pH = 7.4): 1.723482
• Log P: 1.7235008
• Molar Refractivity: 88.0285 cm^3
• Polarizability: 33.124557 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -3.29
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6