N-(1,4-dioxan-2-ylmethyl)-2-ethoxypyridine-3-carboxamide

• ChemBase ID: 640114
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: c1(C(=O)NCC2OCCOC2)c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)NCC1COCCO1
• InChI: InChI=1S/C13H18N2O4/c1-2-18-13-11(4-3-5-14-13)12(16)15-8-10-9-17-6-7-19-10/h3-5,10H,2,6-9H2,1H3,(H,15,16)
• InChIKey: VDZIWGZQZBSURQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-2-ethoxypyridine-3-carboxamide
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-2-ethoxypyridine-3-carboxamide
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-2-ethoxynicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.065138
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41771412
• LogD (pH = 7.4): 0.4177735
• Log P: 0.41777506
• Molar Refractivity: 69.1897 cm^3
• Polarizability: 26.559645 Å^3
• Polar Surface Area: 69.68 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: 0.74
• LOG S: -1.77
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 5