2,2-dimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}oxane-4-carboxamide

• ChemBase ID: 711377
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: C(=O)(C1CC(OCC1)(C)C)NCCNc1cnccc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCNc1cccnc1
• InChI: InChI=1S/C15H23N3O2/c1-15(2)10-12(5-9-20-15)14(19)18-8-7-17-13-4-3-6-16-11-13/h3-4,6,11-12,17H,5,7-10H2,1-2H3,(H,18,19)
• InChIKey: AOAIXBWFTKUNFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}oxane-4-carboxamide
• IUPAC Traditional name: 2,2-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]oxane-4-carboxamide
• Synonyms: 2,2-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.639428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.091882184
• LogD (pH = 7.4): 0.3629894
• Log P: 0.36837178
• Molar Refractivity: 79.2962 cm^3
• Polarizability: 30.16167 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.44
• LOG S: -2.16
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5