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

• ChemBase ID: 728018
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(c2ncc(C(=O)NCCC3Oc4c(OC3)cccc4)cc2)OCCCC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCCO1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H23N3O4/c24-20(15-7-8-19(22-13-15)23-11-3-4-12-26-23)21-10-9-16-14-25-17-5-1-2-6-18(17)27-16/h1-2,5-8,13,16H,3-4,9-12,14H2,(H,21,24)
• InChIKey: OBSGTUAHLPUKMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.33431
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.373331
• LogD (pH = 7.4): 2.3745232
• Log P: 2.3745384
• Molar Refractivity: 110.5875 cm^3
• Polarizability: 38.339764 Å^3
• Polar Surface Area: 72.92 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: 2.93
• LOG S: -5.2
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 5