2-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}pyridine-4-carboxamide

• ChemBase ID: 566660
• Molecular Formular: C12H10N2O3S
• Molecular Mass: 262.2844
• Monoisotopic Mass: 262.04121319
• SMILES: c1(c2c(cs1)OCCO2)c1cc(C(=O)N)ccn1
• Canonical SMILES: NC(=O)c1ccnc(c1)c1scc2c1OCCO2
• InChI: InChI=1S/C12H10N2O3S/c13-12(15)7-1-2-14-8(5-7)11-10-9(6-18-11)16-3-4-17-10/h1-2,5-6H,3-4H2,(H2,13,15)
• InChIKey: GNULMPVNESSJLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}pyridine-4-carboxamide
• Synonyms: 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.833945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92955613
• LogD (pH = 7.4): 0.9295699
• Log P: 0.92956996
• Molar Refractivity: 65.591 cm^3
• Polarizability: 26.20346 Å^3
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -1.73
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 2