2-amino-4-(2,3,4-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 607700
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(c(c(nc2c1CCCC2)N)C#N)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(OC)c(OC)ccc1c1c(C#N)c(N)nc2c1CCCC2
• InChI: InChI=1S/C19H21N3O3/c1-23-15-9-8-12(17(24-2)18(15)25-3)16-11-6-4-5-7-14(11)22-19(21)13(16)10-20/h8-9H,4-7H2,1-3H3,(H2,21,22)
• InChIKey: ZINXQOBUHIPKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2,3,4-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2,3,4-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2-amino-4-(2,3,4-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8627212
• LogD (pH = 7.4): 2.8773925
• Log P: 2.8775828
• Molar Refractivity: 96.2208 cm^3
• Polarizability: 37.38927 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.45
• LOG S: -4.89
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 4