N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase ID: 573816
• Molecular Formular: C17H17NO5S
• Molecular Mass: 347.38558
• Monoisotopic Mass: 347.08274365
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1scc2c1OCCO2)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H17NO5S/c19-17(16-15-14(10-24-16)20-7-8-21-15)18-6-5-11-9-22-12-3-1-2-4-13(12)23-11/h1-4,10-11H,5-9H2,(H,18,19)
• InChIKey: KGVFSCDNWRLJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.482279
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9081563
• LogD (pH = 7.4): 1.9081559
• Log P: 1.9081563
• Molar Refractivity: 87.4624 cm^3
• Polarizability: 33.80789 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -3.36
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4