N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-[2-(butan-2-yl)phenoxy]acetamide

• ChemBase ID: 340011
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: s1c(nnc1CCCNC(=O)COc1c(C(CC)C)cccc1)N
• Canonical SMILES: CCC(c1ccccc1OCC(=O)NCCCc1nnc(s1)N)C
• InChI: InChI=1S/C17H24N4O2S/c1-3-12(2)13-7-4-5-8-14(13)23-11-15(22)19-10-6-9-16-20-21-17(18)24-16/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H2,18,21)(H,19,22)
• InChIKey: KELWASBXBKGPAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-[2-(butan-2-yl)phenoxy]acetamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-[2-(sec-butyl)phenoxy]acetamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(2-sec-butylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081885
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3535488
• LogD (pH = 7.4): 2.3535526
• Log P: 2.3535528
• Molar Refractivity: 97.0154 cm^3
• Polarizability: 36.374584 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -3.54
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 9