2-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)formamido]hexanamide

• ChemBase ID: 435588
• Molecular Formular: C13H21N3O3
• Molecular Mass: 267.32414
• Monoisotopic Mass: 267.15829155
• SMILES: c1(C(=O)NC(C(=O)N)CCCC)c(nc(o1)CC)C
• Canonical SMILES: CCCCC(C(=O)N)NC(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C13H21N3O3/c1-4-6-7-9(12(14)17)16-13(18)11-8(3)15-10(5-2)19-11/h9H,4-7H2,1-3H3,(H2,14,17)(H,16,18)
• InChIKey: OERPYUPWZSHUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)formamido]hexanamide
• IUPAC Traditional name: 2-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)formamido]hexanamide
• Synonyms: N~2~-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]norleucinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -1.71

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.977382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5158894
• LogD (pH = 7.4): 0.51589
• Log P: 0.5158901
• Molar Refractivity: 70.4058 cm^3
• Polarizability: 26.849886 Å^3
• Polar Surface Area: 98.22 Å^2