N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(1,1-dioxo-1λ6-thiolan-3-yl)acetamide

• ChemBase ID: 488853
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S1(=O)(=O)CC(CC(=O)NCCCn2nnc3c2cccc3)CC1
• Canonical SMILES: O=C(CC1CCS(=O)(=O)C1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C15H20N4O3S/c20-15(10-12-6-9-23(21,22)11-12)16-7-3-8-19-14-5-2-1-4-13(14)17-18-19/h1-2,4-5,12H,3,6-11H2,(H,16,20)
• InChIKey: LTFNSYXVRZVGAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(1,1-dioxidotetrahydro-3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.311591
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.37137392
• LogD (pH = 7.4): -0.3713697
• Log P: -0.37136963
• Molar Refractivity: 97.5354 cm^3
• Polarizability: 35.01552 Å^3
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.53
• LOG S: -2.51
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 6