N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase ID: 469021
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCC1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H27N3O3/c1-13-5-6-18-17(9-13)20(14(2)15(3)23-18)21(26)22-11-16-10-19(25)24(12-16)7-8-27-4/h5-6,9,16H,7-8,10-12H2,1-4H3,(H,22,26)
• InChIKey: OUPURQNMHRJBPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-2,3,6-trimethylquinoline-4-carboxamide
• Synonyms: N-{[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]methyl}-2,3,6-trimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.521201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4356575
• LogD (pH = 7.4): 1.4487791
• Log P: 1.4489491
• Molar Refractivity: 104.8666 cm^3
• Polarizability: 40.971176 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.39
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6