N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-7-oxo-2-(2-phenylacetamido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 470219
• Molecular Formular: C25H23N3O5S
• Molecular Mass: 477.53222
• Monoisotopic Mass: 477.13584185
• SMILES: c12c(nc(s1)NC(=O)Cc1ccccc1)CC(C(=O)NCC1Oc3c(OC1)cccc3)CC2=O
• Canonical SMILES: O=C(Nc1sc2c(n1)CC(CC2=O)C(=O)NCC1COc2c(O1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H23N3O5S/c29-19-12-16(24(31)26-13-17-14-32-20-8-4-5-9-21(20)33-17)11-18-23(19)34-25(27-18)28-22(30)10-15-6-2-1-3-7-15/h1-9,16-17H,10-14H2,(H,26,31)(H,27,28,30)
• InChIKey: MSQQFPIMMGTEDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-7-oxo-2-(2-phenylacetamido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-7-oxo-2-(2-phenylacetamido)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-7-oxo-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 106.62 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: 3.06
• LOG S: -5.7

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.62447
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7166684
• LogD (pH = 7.4): 2.7164254
• Log P: 2.7166715
• Molar Refractivity: 125.629 cm^3
• Polarizability: 48.149605 Å^3
• Polar Surface Area: 106.62 Å^2