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

• ChemBase ID: 565183
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(c2ccc(cc2)O)cc1
• Canonical SMILES: Oc1ccc(cc1)c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H20N2O4/c25-17-8-5-15(6-9-17)19-10-7-16(13-24-19)22(26)23-12-11-18-14-27-20-3-1-2-4-21(20)28-18/h1-10,13,18,25H,11-12,14H2,(H,23,26)
• InChIKey: GWBDPYJBKKRRNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.529425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9921708
• LogD (pH = 7.4): 2.9907658
• Log P: 2.9939804
• Molar Refractivity: 104.2033 cm^3
• Polarizability: 41.398876 Å^3
• Polar Surface Area: 80.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.94
• LOG S: -3.88
• Polar Surface Area: 80.68 Å^2
• Rotatable Bonds: 5