2,7,8-trimethyl-N-(5-oxo-1-propylpyrrolidin-3-yl)quinoline-4-carboxamide

• ChemBase ID: 636900
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c12c(c(C(=O)NC3CC(=O)N(C3)CCC)cc(n1)C)ccc(c2C)C
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C20H25N3O2/c1-5-8-23-11-15(10-18(23)24)22-20(25)17-9-13(3)21-19-14(4)12(2)6-7-16(17)19/h6-7,9,15H,5,8,10-11H2,1-4H3,(H,22,25)
• InChIKey: JWKHHUDSXSDHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,8-trimethyl-N-(5-oxo-1-propylpyrrolidin-3-yl)quinoline-4-carboxamide
• IUPAC Traditional name: 2,7,8-trimethyl-N-(5-oxo-1-propylpyrrolidin-3-yl)quinoline-4-carboxamide
• Synonyms: 2,7,8-trimethyl-N-(5-oxo-1-propyl-3-pyrrolidinyl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.386139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4764242
• LogD (pH = 7.4): 2.4862807
• Log P: 2.4864078
• Molar Refractivity: 98.0017 cm^3
• Polarizability: 38.44209 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -3.91
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4