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

• ChemBase ID: 505268
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: c1(c2ncc(C(=O)NCCC3Oc4c(OC3)cccc4)cc2)cocc1
• Canonical SMILES: O=C(c1ccc(nc1)c1ccoc1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H18N2O4/c23-20(14-5-6-17(22-11-14)15-8-10-24-12-15)21-9-7-16-13-25-18-3-1-2-4-19(18)26-16/h1-6,8,10-12,16H,7,9,13H2,(H,21,23)
• InChIKey: GKZHYOJTBCXCGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8570795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4374495
• LogD (pH = 7.4): 2.4377868
• Log P: 2.437791
• Molar Refractivity: 94.7358 cm^3
• Polarizability: 37.668865 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.87
• LOG S: -4.21
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5