N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,4-difluoro-3-methoxybenzamide

• ChemBase ID: 674058
• Molecular Formular: C12H12F2N4O2S
• Molecular Mass: 314.3110864
• Monoisotopic Mass: 314.06490308
• SMILES: c1(c(c(c(cc1)F)OC)F)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C12H12F2N4O2S/c1-20-10-7(13)3-2-6(9(10)14)11(19)16-5-4-8-17-18-12(15)21-8/h2-3H,4-5H2,1H3,(H2,15,18)(H,16,19)
• InChIKey: SNIHMMQVERYODQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,4-difluoro-3-methoxybenzamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,4-difluoro-3-methoxybenzamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,4-difluoro-3-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.790685
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8403134
• LogD (pH = 7.4): 0.8403156
• Log P: 0.84031725
• Molar Refractivity: 75.073 cm^3
• Polarizability: 26.681929 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.72
• LOG S: -2.11
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 5