N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 505634
• Molecular Formular: C13H13N3O3S
• Molecular Mass: 291.32562
• Monoisotopic Mass: 291.06776229
• SMILES: n1nc(sc1CCNC(=O)c1cc2c(OCO2)cc1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H13N3O3S/c1-8-15-16-12(20-8)4-5-14-13(17)9-2-3-10-11(6-9)19-7-18-10/h2-3,6H,4-5,7H2,1H3,(H,14,17)
• InChIKey: SGTQPXRSEITNMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.614836
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6035556
• LogD (pH = 7.4): 0.6035587
• Log P: 0.6035588
• Molar Refractivity: 74.2109 cm^3
• Polarizability: 27.687252 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.39
• LOG S: -1.66
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4