2-[(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]hexanamide

• ChemBase ID: 509578
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NC(C(=O)N)CCCC
• Canonical SMILES: CCCCC(C(=O)N)NC(=O)c1cc(C)c(n(c1=O)C)CC
• InChI: InChI=1S/C16H25N3O3/c1-5-7-8-12(14(17)20)18-15(21)11-9-10(3)13(6-2)19(4)16(11)22/h9,12H,5-8H2,1-4H3,(H2,17,20)(H,18,21)
• InChIKey: SHNQJGMZTRFVRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]hexanamide
• IUPAC Traditional name: 2-[(6-ethyl-1,5-dimethyl-2-oxopyridin-3-yl)formamido]hexanamide
• Synonyms: N~2~-[(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]norleucinamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.708717
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8639353
• LogD (pH = 7.4): 0.8639337
• Log P: 0.86393553
• Molar Refractivity: 86.487 cm^3
• Polarizability: 32.63229 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 94.19 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 1.1
• LOG S: -2.38