N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]amino}acetamide

• ChemBase ID: 561064
• Molecular Formular: C15H16N8O2S
• Molecular Mass: 372.40494
• Monoisotopic Mass: 372.11169279
• SMILES: s1c(nnc1NC(=O)CNc1c(c2nnn[nH]2)cccc1)C1OCCC1
• Canonical SMILES: O=C(Nc1nnc(s1)C1CCCO1)CNc1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C15H16N8O2S/c24-12(17-15-21-20-14(26-15)11-6-3-7-25-11)8-16-10-5-2-1-4-9(10)13-18-22-23-19-13/h1-2,4-5,11,16H,3,6-8H2,(H,17,21,24)(H,18,19,22,23)
• InChIKey: XIHQFMXLFPEZME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]amino}acetamide
• IUPAC Traditional name: N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]amino}acetamide
• Synonyms: N-[5-(tetrahydrofuran-2-yl)-1,3,4-thiadiazol-2-yl]-2-{[2-(1H-tetrazol-5-yl)phenyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2408214
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.45803416
• LogD (pH = 7.4): -0.93571514
• Log P: 0.6648623
• Molar Refractivity: 110.9608 cm^3
• Polarizability: 35.66079 Å^3
• Polar Surface Area: 130.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.45
• LOG S: -2.85
• Polar Surface Area: 130.6 Å^2
• Rotatable Bonds: 6