2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]acetamide

• ChemBase ID: 324009
• Molecular Formular: C14H16N4O3S2
• Molecular Mass: 352.43184
• Monoisotopic Mass: 352.06638239
• SMILES: s1c(nnc1N)SCC(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C14H16N4O3S2/c15-13-17-18-14(23-13)22-8-12(19)16-6-5-9-7-20-10-3-1-2-4-11(10)21-9/h1-4,9H,5-8H2,(H2,15,17)(H,16,19)
• InChIKey: PODMXFHEDMVWQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.158219
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9340445
• LogD (pH = 7.4): 0.9340461
• Log P: 0.93404615
• Molar Refractivity: 90.3282 cm^3
• Polarizability: 34.03916 Å^3
• Polar Surface Area: 99.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.17
• LOG S: -2.77
• Polar Surface Area: 99.36 Å^2
• Rotatable Bonds: 6