N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 743367
• Molecular Formular: C13H13NO5S
• Molecular Mass: 295.31102
• Monoisotopic Mass: 295.05144352
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc3c(OCCO3)cc2)C=C1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H13NO5S/c15-13(14-10-3-6-20(16,17)8-10)9-1-2-11-12(7-9)19-5-4-18-11/h1-3,6-7,10H,4-5,8H2,(H,14,15)
• InChIKey: SITJUIIPMIEUSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.704619
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.34305707
• LogD (pH = 7.4): -0.34305695
• Log P: -0.34305692
• Molar Refractivity: 71.4516 cm^3
• Polarizability: 28.146858 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.29
• LOG S: -1.11
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 2