2-(1,2-benzoxazol-3-yl)-N-{1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl}acetamide

• ChemBase ID: 669802
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(oc(nn1)C(C)C)C(NC(=O)Cc1noc2c1cccc2)C
• Canonical SMILES: O=C(Cc1noc2c1cccc2)NC(c1nnc(o1)C(C)C)C
• InChI: InChI=1S/C16H18N4O3/c1-9(2)15-18-19-16(22-15)10(3)17-14(21)8-12-11-6-4-5-7-13(11)23-20-12/h4-7,9-10H,8H2,1-3H3,(H,17,21)
• InChIKey: YJMOYSHFBWQOJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)-N-{1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)-N-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]acetamide
• Synonyms: 2-(1,2-benzisoxazol-3-yl)-N-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.054823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5114313
• LogD (pH = 7.4): 1.511423
• Log P: 1.5114316
• Molar Refractivity: 84.4834 cm^3
• Polarizability: 32.57121 Å^3
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.97
• LOG S: -2.32
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 5