2-[1-(2H-1,3-benzodioxol-5-yl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 423904
• Molecular Formular: C18H17N5O4
• Molecular Mass: 367.35868
• Monoisotopic Mass: 367.12805405
• SMILES: c1(c2noc3c2CCCC3)n(nc(n1)CC(=O)N)c1cc2c(OCO2)cc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1noc2c1CCCC2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N5O4/c19-15(24)8-16-20-18(17-11-3-1-2-4-12(11)27-22-17)23(21-16)10-5-6-13-14(7-10)26-9-25-13/h5-7H,1-4,8-9H2,(H2,19,24)
• InChIKey: WUNCXNPEDISSAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2H-1,3-benzodioxol-5-yl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2H-1,3-benzodioxol-5-yl)-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-(1,3-benzodioxol-5-yl)-5-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143762
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5653846
• LogD (pH = 7.4): 2.5653853
• Log P: 2.5653853
• Molar Refractivity: 105.8367 cm^3
• Polarizability: 36.684746 Å^3
• Polar Surface Area: 118.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.12
• LOG S: -3.69
• Polar Surface Area: 118.29 Å^2
• Rotatable Bonds: 4