2-(2H-1,3-benzodioxol-5-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}acetamide

• ChemBase ID: 447948
• Molecular Formular: C15H17N3O3S2
• Molecular Mass: 351.44378
• Monoisotopic Mass: 351.07113342
• SMILES: s1c(nnc1C)SCCCNC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H17N3O3S2/c1-10-17-18-15(23-10)22-6-2-5-16-14(19)8-11-3-4-12-13(7-11)21-9-20-12/h3-4,7H,2,5-6,8-9H2,1H3,(H,16,19)
• InChIKey: QLAFPSQFUSFROM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.554144
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6194391
• LogD (pH = 7.4): 1.6194416
• Log P: 1.6194416
• Molar Refractivity: 90.8591 cm^3
• Polarizability: 34.628635 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -2.76
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 7