N-[1-(ethanesulfonyl)azepan-3-yl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase ID: 864515
• Molecular Formular: C15H22N2O5S2
• Molecular Mass: 374.47558
• Monoisotopic Mass: 374.09701381
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NC1CN(S(=O)(=O)CC)CCCC1
• Canonical SMILES: CCS(=O)(=O)N1CCCCC(C1)NC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C15H22N2O5S2/c1-2-24(19,20)17-6-4-3-5-11(9-17)16-15(18)14-13-12(10-23-14)21-7-8-22-13/h10-11H,2-9H2,1H3,(H,16,18)
• InChIKey: NNJULGUCOPUZCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.579162
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6332841
• LogD (pH = 7.4): 0.63328385
• Log P: 0.6332841
• Molar Refractivity: 90.4563 cm^3
• Polarizability: 35.617237 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.06
• LOG S: -2.83
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 3