N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase ID: 673352
• Molecular Formular: C11H13N5O3S2
• Molecular Mass: 327.38262
• Monoisotopic Mass: 327.0459813
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(c1scc2c1OCCO2)NCCSc1nnnn1C
• InChI: InChI=1S/C11H13N5O3S2/c1-16-11(13-14-15-16)20-5-2-12-10(17)9-8-7(6-21-9)18-3-4-19-8/h6H,2-5H2,1H3,(H,12,17)
• InChIKey: RVSRDOOWRCCNIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC Traditional name: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• Synonyms: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.471982
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7075445
• LogD (pH = 7.4): 0.7075442
• Log P: 0.70754457
• Molar Refractivity: 91.8814 cm^3
• Polarizability: 29.540972 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.33
• LOG S: -3.18
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 5