2-{[1-(dimethylamino)hex-5-en-2-yl]oxy}-N-ethylpyridine-4-carboxamide

• ChemBase ID: 714085
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: C(=O)(c1cc(ncc1)OC(CN(C)C)CCC=C)NCC
• Canonical SMILES: C=CCCC(Oc1nccc(c1)C(=O)NCC)CN(C)C
• InChI: InChI=1S/C16H25N3O2/c1-5-7-8-14(12-19(3)4)21-15-11-13(9-10-18-15)16(20)17-6-2/h5,9-11,14H,1,6-8,12H2,2-4H3,(H,17,20)
• InChIKey: GRRLKINVGWGZJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(dimethylamino)hex-5-en-2-yl]oxy}-N-ethylpyridine-4-carboxamide
• IUPAC Traditional name: 2-{[1-(dimethylamino)hex-5-en-2-yl]oxy}-N-ethylpyridine-4-carboxamide
• Synonyms: 2-({1-[(dimethylamino)methyl]pent-4-en-1-yl}oxy)-N-ethylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.94948417
• LogD (pH = 7.4): 0.7090506
• Log P: 2.1663752
• Molar Refractivity: 85.6095 cm^3
• Polarizability: 32.64199 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -2.93
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9