2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 400401
• Molecular Formular: C16H15N5O6
• Molecular Mass: 373.3202
• Monoisotopic Mass: 373.10223323
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C16H15N5O6/c1-8(14-19-16(23)21-20-14)17-15(22)10-5-25-13(18-10)6-24-9-2-3-11-12(4-9)27-7-26-11/h2-5,8H,6-7H2,1H3,(H,17,22)(H2,19,20,21,23)
• InChIKey: JTAFOIRJTVDMLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.382374
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.3482143
• LogD (pH = 7.4): 0.3091025
• Log P: 0.34874052
• Molar Refractivity: 87.6406 cm^3
• Polarizability: 33.704655 Å^3
• Polar Surface Area: 136.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: -1.35
• LOG S: -2.08
• Polar Surface Area: 144.36 Å^2
• Rotatable Bonds: 6