N-[4-(2-cyanophenyl)-8-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]cyclopentanecarboxamide

• ChemBase ID: 637909
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c12c(C(c3c(C#N)cccc3)CC(=O)N1)ccc(c2C)NC(=O)C1CCCC1
• Canonical SMILES: N#Cc1ccccc1C1CC(=O)Nc2c1ccc(c2C)NC(=O)C1CCCC1
• InChI: InChI=1S/C23H23N3O2/c1-14-20(25-23(28)15-6-2-3-7-15)11-10-18-19(12-21(27)26-22(14)18)17-9-5-4-8-16(17)13-24/h4-5,8-11,15,19H,2-3,6-7,12H2,1H3,(H,25,28)(H,26,27)
• InChIKey: NFZIWDKSBZAZJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-cyanophenyl)-8-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]cyclopentanecarboxamide
• IUPAC Traditional name: N-[4-(2-cyanophenyl)-8-methyl-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclopentanecarboxamide
• Synonyms: N-[4-(2-cyanophenyl)-8-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.470976
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2136035
• LogD (pH = 7.4): 4.213603
• Log P: 4.2136035
• Molar Refractivity: 111.0565 cm^3
• Polarizability: 41.020172 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.77
• LOG S: -4.55
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 3