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

• ChemBase ID: 634193
• Molecular Formular: C16H14N4O3S
• Molecular Mass: 342.37236
• Monoisotopic Mass: 342.07866133
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(c1scc2c1OCCO2)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C16H14N4O3S/c21-16(15-14-13(8-24-15)22-5-6-23-14)18-7-11-1-3-12(4-2-11)20-10-17-9-19-20/h1-4,8-10H,5-7H2,(H,18,21)
• InChIKey: RNZCYUKBTQATHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.480205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5972502
• LogD (pH = 7.4): 1.5973465
• Log P: 1.5973481
• Molar Refractivity: 90.0288 cm^3
• Polarizability: 33.8083 Å^3
• Polar Surface Area: 78.27 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: 1.18
• LOG S: -2.7
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 4