2-(2-phenylazetidin-1-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

• ChemBase ID: 535274
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: c1(sc(nn1)CCC)NC(=O)CN1C(CC1)c1ccccc1
• Canonical SMILES: CCCc1nnc(s1)NC(=O)CN1CCC1c1ccccc1
• InChI: InChI=1S/C16H20N4OS/c1-2-6-15-18-19-16(22-15)17-14(21)11-20-10-9-13(20)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,17,19,21)
• InChIKey: NKUYSXDVUWQHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylazetidin-1-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
• IUPAC Traditional name: 2-(2-phenylazetidin-1-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
• Synonyms: 2-(2-phenylazetidin-1-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.302268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0636685
• LogD (pH = 7.4): 2.4926062
• Log P: 2.502595
• Molar Refractivity: 90.0023 cm^3
• Polarizability: 33.498634 Å^3
• Polar Surface Area: 58.12 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: 2.87
• LOG S: -3.96
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6