1-(2,6-dimethylquinoline-3-carbonyl)-N-ethylpyrrolidine-3-carboxamide

• ChemBase ID: 444990
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(C(=O)N2CC(C(=O)NCC)CC2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C19H23N3O2/c1-4-20-18(23)14-7-8-22(11-14)19(24)16-10-15-9-12(2)5-6-17(15)21-13(16)3/h5-6,9-10,14H,4,7-8,11H2,1-3H3,(H,20,23)
• InChIKey: NWWQZOMINFPEPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylquinoline-3-carbonyl)-N-ethylpyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(2,6-dimethylquinoline-3-carbonyl)-N-ethylpyrrolidine-3-carboxamide
• Synonyms: 1-[(2,6-dimethylquinolin-3-yl)carbonyl]-N-ethylpyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.489609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6163032
• LogD (pH = 7.4): 1.6314782
• Log P: 1.6316752
• Molar Refractivity: 93.5782 cm^3
• Polarizability: 36.67504 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -3.21
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3