4-({1-[(furan-3-ylmethyl)(methyl)amino]hex-5-en-2-yl}oxy)-2-methoxypyridine-3-carbonitrile

• ChemBase ID: 607672
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(c(OC(CN(Cc2cocc2)C)CCC=C)ccnc1OC)C#N
• Canonical SMILES: C=CCCC(Oc1ccnc(c1C#N)OC)CN(Cc1cocc1)C
• InChI: InChI=1S/C19H23N3O3/c1-4-5-6-16(13-22(2)12-15-8-10-24-14-15)25-18-7-9-21-19(23-3)17(18)11-20/h4,7-10,14,16H,1,5-6,12-13H2,2-3H3
• InChIKey: QGESXQCHQYIYBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(furan-3-ylmethyl)(methyl)amino]hex-5-en-2-yl}oxy)-2-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 4-({1-[(furan-3-ylmethyl)(methyl)amino]hex-5-en-2-yl}oxy)-2-methoxypyridine-3-carbonitrile
• Synonyms: 4-[(1-{[(3-furylmethyl)(methyl)amino]methyl}pent-4-en-1-yl)oxy]-2-methoxynicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.60166353
• LogD (pH = 7.4): 2.37453
• Log P: 3.2983944
• Molar Refractivity: 96.1966 cm^3
• Polarizability: 36.937164 Å^3
• Polar Surface Area: 71.52 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: 4.42
• LOG S: -4.72
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 10