N,4-dimethyl-4-[(2,3,6-trimethylquinolin-4-yl)formamido]pentanamide

• ChemBase ID: 627037
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)NC(CCC(=O)NC)(C)C
• Canonical SMILES: CNC(=O)CCC(NC(=O)c1c(C)c(C)nc2c1cc(C)cc2)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-12-7-8-16-15(11-12)18(13(2)14(3)22-16)19(25)23-20(4,5)10-9-17(24)21-6/h7-8,11H,9-10H2,1-6H3,(H,21,24)(H,23,25)
• InChIKey: GHKJOVNHZDYRLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethyl-4-[(2,3,6-trimethylquinolin-4-yl)formamido]pentanamide
• IUPAC Traditional name: N,4-dimethyl-4-[(2,3,6-trimethylquinolin-4-yl)formamido]pentanamide
• Synonyms: N-[1,1-dimethyl-4-(methylamino)-4-oxobutyl]-2,3,6-trimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.416885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4680183
• LogD (pH = 7.4): 2.4808066
• Log P: 2.4809723
• Molar Refractivity: 99.9432 cm^3
• Polarizability: 39.17419 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.29
• LOG S: -3.65
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5