3-({[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 558071
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: S1(=O)(=O)CC(N(Cc2c(c3oc4c(c3)cccc4)n[nH]c2)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C19H21N3O3S/c1-2-8-22(16-7-9-26(23,24)13-16)12-15-11-20-21-19(15)18-10-14-5-3-4-6-17(14)25-18/h2-6,10-11,16H,1,7-9,12-13H2,(H,20,21)
• InChIKey: VWZKXZJFRMPCGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• Synonyms: N-allyl-N-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}tetrahydro-3-thiophenamine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Polarizability: 41.9473 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.620912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9417261
• LogD (pH = 7.4): 1.80583
• Log P: 1.8423603
• Molar Refractivity: 101.4846 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -2.3