N'-[2-(1H-indol-1-yl)ethyl]-N'-methyl-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide

• ChemBase ID: 470913
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: C(=O)(C(=O)N(CCn1ccc2c1cccc2)C)Nc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)NC(=O)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C17H18N4O3/c1-12-11-15(19-24-12)18-16(22)17(23)20(2)9-10-21-8-7-13-5-3-4-6-14(13)21/h3-8,11H,9-10H2,1-2H3,(H,18,19,22)
• InChIKey: IDHJJLRPRJPCHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[2-(1H-indol-1-yl)ethyl]-N'-methyl-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide
• IUPAC Traditional name: N'-[2-(indol-1-yl)ethyl]-N'-methyl-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide
• Synonyms: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-N'-(5-methylisoxazol-3-yl)ethanediamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -2.62
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.0936756
• LogD (pH = 7.4): 2.0931132
• Log P: 2.093683
• Molar Refractivity: 91.3089 cm^3
• Polarizability: 34.48977 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.259572
• H Acceptors: 3