3-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}(methyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 559210
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: c1(n(nc(n1)C)c1cc2c(OCCO2)cc1)CN(C1CS(=O)(=O)CC1)C
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1nc(nn1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C17H22N4O4S/c1-12-18-17(10-20(2)14-5-8-26(22,23)11-14)21(19-12)13-3-4-15-16(9-13)25-7-6-24-15/h3-4,9,14H,5-8,10-11H2,1-2H3
• InChIKey: HQXGCNBYSJOEJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• Synonyms: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-N-methyltetrahydrothiophen-3-amine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.15041944
• LogD (pH = 7.4): 0.21454252
• Log P: 0.21542443
• Molar Refractivity: 97.5963 cm^3
• Polarizability: 38.65192 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.59
• LOG S: -1.46
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 4