N,1-dimethyl-4-oxo-N-[1-(pyridin-3-yl)propyl]-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 564647
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(C(=O)N(C(c2cnccc2)CC)C)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: CCC(N(C(=O)c1cn(C)c2c(c1=O)cccc2)C)c1cccnc1
• InChI: InChI=1S/C20H21N3O2/c1-4-17(14-8-7-11-21-12-14)23(3)20(25)16-13-22(2)18-10-6-5-9-15(18)19(16)24/h5-13,17H,4H2,1-3H3
• InChIKey: SKGVOHWMFDNHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-4-oxo-N-[1-(pyridin-3-yl)propyl]-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N,1-dimethyl-4-oxo-N-[1-(pyridin-3-yl)propyl]quinoline-3-carboxamide
• Synonyms: N,1-dimethyl-4-oxo-N-(1-pyridin-3-ylpropyl)-1,4-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.390803
• LogD (pH = 7.4): 2.4584599
• Log P: 2.459413
• Molar Refractivity: 98.3419 cm^3
• Polarizability: 37.01714 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.19
• LOG S: -1.36
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4