N-(5-methyl-1,2-oxazol-3-yl)-N'-{[1-(piperidin-1-yl)cyclopentyl]methyl}ethanediamide

• ChemBase ID: 534793
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c1(noc(c1)C)NC(=O)C(=O)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: Cc1onc(c1)NC(=O)C(=O)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C17H26N4O3/c1-13-11-14(20-24-13)19-16(23)15(22)18-12-17(7-3-4-8-17)21-9-5-2-6-10-21/h11H,2-10,12H2,1H3,(H,18,22)(H,19,20,23)
• InChIKey: MCOPWEKRGNFGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,2-oxazol-3-yl)-N'-{[1-(piperidin-1-yl)cyclopentyl]methyl}ethanediamide
• IUPAC Traditional name: N-(5-methyl-1,2-oxazol-3-yl)-N'-{[1-(piperidin-1-yl)cyclopentyl]methyl}ethanediamide
• Synonyms: N-(5-methylisoxazol-3-yl)-N'-[(1-piperidin-1-ylcyclopentyl)methyl]ethanediamide

CALCULATED PROPERTIES

JChem

• Polarizability: 34.539436 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.277193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2291069
• LogD (pH = 7.4): 0.42466527
• Log P: 1.6844593
• Molar Refractivity: 92.8039 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 1.33
• LOG S: -2.77