2-[7-methoxy-2-oxo-6-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-4-yl]benzonitrile

• ChemBase ID: 769562
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c12c(NC(=O)CC1c1c(C#N)cccc1)cc(c(c2)N1CCCC1)OC
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1N1CCCC1)c1ccccc1C#N
• InChI: InChI=1S/C21H21N3O2/c1-26-20-12-18-17(10-19(20)24-8-4-5-9-24)16(11-21(25)23-18)15-7-3-2-6-14(15)13-22/h2-3,6-7,10,12,16H,4-5,8-9,11H2,1H3,(H,23,25)
• InChIKey: VGOLIPXXRYNYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-methoxy-2-oxo-6-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-4-yl]benzonitrile
• IUPAC Traditional name: 2-[7-methoxy-2-oxo-6-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinolin-4-yl]benzonitrile
• Synonyms: 2-(7-methoxy-2-oxo-6-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinolin-4-yl)benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.543676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1462545
• LogD (pH = 7.4): 3.1496644
• Log P: 3.1497083
• Molar Refractivity: 102.9839 cm^3
• Polarizability: 38.03231 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.33
• LOG S: -4.84
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 3