3-{[4-(3,4-dimethoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 843029
• Molecular Formular: C15H19N3O4S
• Molecular Mass: 337.39406
• Monoisotopic Mass: 337.1096271
• SMILES: S1(=O)(=O)CC(Cn2nnc(c2)c2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC)c1nnn(c1)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H19N3O4S/c1-21-14-4-3-12(7-15(14)22-2)13-9-18(17-16-13)8-11-5-6-23(19,20)10-11/h3-4,7,9,11H,5-6,8,10H2,1-2H3
• InChIKey: QZOKWCCBHUTNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(3,4-dimethoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[4-(3,4-dimethoxyphenyl)-1,2,3-triazol-1-yl]methyl}-1λ^6-thiolane-1,1-dione
• Synonyms: 4-(3,4-dimethoxyphenyl)-1-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6355944
• LogD (pH = 7.4): 0.6355953
• Log P: 0.6355954
• Molar Refractivity: 96.9572 cm^3
• Polarizability: 34.92159 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.11
• LOG S: -1.57
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 5