N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(thiophen-3-yl)pyridine-3-carboxamide

• ChemBase ID: 340268
• Molecular Formular: C20H18N2O3S
• Molecular Mass: 366.43352
• Monoisotopic Mass: 366.10381345
• SMILES: c1(c2ncc(C(=O)NCCC3Oc4c(OC3)cccc4)cc2)cscc1
• Canonical SMILES: O=C(c1ccc(nc1)c1ccsc1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H18N2O3S/c23-20(14-5-6-17(22-11-14)15-8-10-26-13-15)21-9-7-16-12-24-18-3-1-2-4-19(18)25-16/h1-6,8,10-11,13,16H,7,9,12H2,(H,21,23)
• InChIKey: OHUBXYLLJYDZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(thiophen-3-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(thiophen-3-yl)pyridine-3-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(3-thienyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9166975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0772748
• LogD (pH = 7.4): 3.0779786
• Log P: 3.0779877
• Molar Refractivity: 99.3282 cm^3
• Polarizability: 39.45503 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.39
• LOG S: -4.77
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5