6-ethyl-N-[3-(1H-indol-1-yl)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 630814
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C19H21N3O2/c1-2-16-12-15(13-18(23)21-16)19(24)20-9-5-10-22-11-8-14-6-3-4-7-17(14)22/h3-4,6-8,11-13H,2,5,9-10H2,1H3,(H,20,24)(H,21,23)
• InChIKey: GIMUTTJECKFHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-[3-(1H-indol-1-yl)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[3-(indol-1-yl)propyl]-6-oxo-1H-pyridine-4-carboxamide
• Synonyms: 6-ethyl-N-[3-(1H-indol-1-yl)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.938053
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7773608
• LogD (pH = 7.4): 1.7772515
• Log P: 1.777363
• Molar Refractivity: 96.0441 cm^3
• Polarizability: 37.00356 Å^3
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.11
• LOG S: -3.36
• Polar Surface Area: 66.89 Å^2
• Rotatable Bonds: 6