2-methoxy-4-(quinolin-8-yl)pyridine-3-carbonitrile

• ChemBase ID: 731420
• Molecular Formular: C16H11N3O
• Molecular Mass: 261.27804
• Monoisotopic Mass: 261.09021199
• SMILES: c1(c(c2c3ncccc3ccc2)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)c1cccc2c1nccc2
• InChI: InChI=1S/C16H11N3O/c1-20-16-14(10-17)12(7-9-19-16)13-6-2-4-11-5-3-8-18-15(11)13/h2-9H,1H3
• InChIKey: VMKLSCGUTHMHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(quinolin-8-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxy-4-(quinolin-8-yl)pyridine-3-carbonitrile
• Synonyms: 2-methoxy-4-quinolin-8-ylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.843627
• LogD (pH = 7.4): 2.853212
• Log P: 2.8533359
• Molar Refractivity: 75.4569 cm^3
• Polarizability: 31.444548 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -3.11
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 2