N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase ID: 406158
• Molecular Formular: C13H14N4O3S
• Molecular Mass: 306.34026
• Monoisotopic Mass: 306.07866133
• SMILES: n1[nH]c(cn1)SCCNC(=O)C1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H14N4O3S/c18-13(14-5-6-21-12-7-15-17-16-12)11-8-19-9-3-1-2-4-10(9)20-11/h1-4,7,11H,5-6,8H2,(H,14,18)(H,15,16,17)
• InChIKey: HTAGCISHMJHCGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• Synonyms: N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5638766
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.77225935
• LogD (pH = 7.4): 0.5563466
• Log P: 0.7759031
• Molar Refractivity: 77.913 cm^3
• Polarizability: 30.024527 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.74
• LOG S: -2.07
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5