N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase ID: 336411
• Molecular Formular: C11H12N4O3S
• Molecular Mass: 280.30298
• Monoisotopic Mass: 280.06301126
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: O=C(c1scc2c1OCCO2)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C11H12N4O3S/c1-6-13-8(15-14-6)4-12-11(16)10-9-7(5-19-10)17-2-3-18-9/h5H,2-4H2,1H3,(H,12,16)(H,13,14,15)
• InChIKey: UCIIGAPHIGJMKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC Traditional name: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• Synonyms: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045179
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40000325
• LogD (pH = 7.4): 0.3910097
• Log P: 0.40045905
• Molar Refractivity: 69.3059 cm^3
• Polarizability: 25.44394 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.57
• LOG S: -2.07
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 3