2-({2-[(3-cyano-2-methoxypyridin-4-yl)oxy]hex-5-en-1-yl}(methyl)amino)-N,N-dimethylacetamide

• ChemBase ID: 575212
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(c(OC(CN(CC(=O)N(C)C)C)CCC=C)ccnc1OC)C#N
• Canonical SMILES: C=CCCC(Oc1ccnc(c1C#N)OC)CN(CC(=O)N(C)C)C
• InChI: InChI=1S/C18H26N4O3/c1-6-7-8-14(12-22(4)13-17(23)21(2)3)25-16-9-10-20-18(24-5)15(16)11-19/h6,9-10,14H,1,7-8,12-13H2,2-5H3
• InChIKey: MICISEWJQHJBIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(3-cyano-2-methoxypyridin-4-yl)oxy]hex-5-en-1-yl}(methyl)amino)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-({2-[(3-cyano-2-methoxypyridin-4-yl)oxy]hex-5-en-1-yl}(methyl)amino)-N,N-dimethylacetamide
• Synonyms: 2-[{2-[(3-cyano-2-methoxypyridin-4-yl)oxy]hex-5-en-1-yl}(methyl)amino]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.29145983
• LogD (pH = 7.4): 1.2768989
• Log P: 1.5520687
• Molar Refractivity: 96.7708 cm^3
• Polarizability: 37.22249 Å^3
• Polar Surface Area: 78.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.65
• LOG S: -4.25
• Polar Surface Area: 78.69 Å^2
• Rotatable Bonds: 10