N'-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide

• ChemBase ID: 417223
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: n1c(oc2c1cc(C(C)(C)C)cc2)CNC(=O)C(=O)Nc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)NC(=O)C(=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C18H20N4O4/c1-10-7-14(22-26-10)21-17(24)16(23)19-9-15-20-12-8-11(18(2,3)4)5-6-13(12)25-15/h5-8H,9H2,1-4H3,(H,19,23)(H,21,22,24)
• InChIKey: NULDJTDGIGZZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide
• IUPAC Traditional name: N'-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide
• Synonyms: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-N'-(5-methylisoxazol-3-yl)ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4351544
• LogD (pH = 7.4): 2.43453
• Log P: 2.4351635
• Molar Refractivity: 95.6106 cm^3
• Polarizability: 36.418877 Å^3
• Polar Surface Area: 110.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.21
• LOG S: -3.69
• Polar Surface Area: 110.26 Å^2
• Rotatable Bonds: 5