N-[2-(pyridin-3-ylformamido)ethyl]oxane-2-carboxamide

• ChemBase ID: 430003
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: C(=O)(c1cnccc1)NCCNC(=O)C1OCCCC1
• Canonical SMILES: O=C(C1CCCCO1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C14H19N3O3/c18-13(11-4-3-6-15-10-11)16-7-8-17-14(19)12-5-1-2-9-20-12/h3-4,6,10,12H,1-2,5,7-9H2,(H,16,18)(H,17,19)
• InChIKey: HEZXZGUXCPSYNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-3-ylformamido)ethyl]oxane-2-carboxamide
• IUPAC Traditional name: N-[2-(pyridin-3-ylformamido)ethyl]oxane-2-carboxamide
• Synonyms: N-{2-[(tetrahydro-2H-pyran-2-ylcarbonyl)amino]ethyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.771754
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.26514795
• LogD (pH = 7.4): -0.26011142
• Log P: -0.26004657
• Molar Refractivity: 73.6105 cm^3
• Polarizability: 28.213858 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.72
• LOG S: -1.92
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5