8-chloro-N,2-dimethyl-N-[1-(pyridin-3-yl)propyl]quinoline-4-carboxamide

• ChemBase ID: 577540
• Molecular Formular: C20H20ClN3O
• Molecular Mass: 353.8453
• Monoisotopic Mass: 353.12948996
• SMILES: C(=O)(c1c2c(nc(c1)C)c(Cl)ccc2)N(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1cc(C)nc2c1cccc2Cl)C)c1cccnc1
• InChI: InChI=1S/C20H20ClN3O/c1-4-18(14-7-6-10-22-12-14)24(3)20(25)16-11-13(2)23-19-15(16)8-5-9-17(19)21/h5-12,18H,4H2,1-3H3
• InChIKey: BVBPOCPVGHDXQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-N,2-dimethyl-N-[1-(pyridin-3-yl)propyl]quinoline-4-carboxamide
• IUPAC Traditional name: 8-chloro-N,2-dimethyl-N-[1-(pyridin-3-yl)propyl]quinoline-4-carboxamide
• Synonyms: 8-chloro-N,2-dimethyl-N-(1-pyridin-3-ylpropyl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5414913
• LogD (pH = 7.4): 3.6092513
• Log P: 3.610206
• Molar Refractivity: 99.6459 cm^3
• Polarizability: 39.492634 Å^3
• Polar Surface Area: 46.09 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: 2.4
• LOG S: -2.53
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4