2,3,6-trimethyl-N-(2-oxopyrrolidin-3-yl)quinoline-4-carboxamide

• ChemBase ID: 597563
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)NC1C(=O)NCC1
• Canonical SMILES: Cc1c(C(=O)NC2CCNC2=O)c2cc(C)ccc2nc1C
• InChI: InChI=1S/C17H19N3O2/c1-9-4-5-13-12(8-9)15(10(2)11(3)19-13)17(22)20-14-6-7-18-16(14)21/h4-5,8,14H,6-7H2,1-3H3,(H,18,21)(H,20,22)
• InChIKey: YCELJOHNDZYCTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethyl-N-(2-oxopyrrolidin-3-yl)quinoline-4-carboxamide
• IUPAC Traditional name: 2,3,6-trimethyl-N-(2-oxopyrrolidin-3-yl)quinoline-4-carboxamide
• Synonyms: 2,3,6-trimethyl-N-(2-oxo-3-pyrrolidinyl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.129604
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3459163
• LogD (pH = 7.4): 1.3583763
• Log P: 1.3585377
• Molar Refractivity: 84.0735 cm^3
• Polarizability: 32.912483 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.24
• LOG S: -2.88
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 2