N-butyl-6-methoxy-2-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 639984
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C1(C(=O)N(Cc2ccncc2)CCCC)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: CCCCN(C(=O)C1CC(=O)Nc2c1cc(OC)cc2)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O3/c1-3-4-11-24(14-15-7-9-22-10-8-15)21(26)18-13-20(25)23-19-6-5-16(27-2)12-17(18)19/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,23,25)
• InChIKey: CMOYYXJEZFLTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-6-methoxy-2-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-butyl-6-methoxy-2-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-butyl-6-methoxy-2-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9431976
• LogD (pH = 7.4): 2.0511816
• Log P: 2.0528014
• Molar Refractivity: 104.8339 cm^3
• Polarizability: 39.785416 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -2.17
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7