2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyrazin-2-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 743456
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: n1(c(nc(n1)CC(=O)N)CCc1nccnc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCc1cnccn1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H18N6O3/c19-16(25)10-17-22-18(4-1-12-11-20-5-6-21-12)24(23-17)13-2-3-14-15(9-13)27-8-7-26-14/h2-3,5-6,9,11H,1,4,7-8,10H2,(H2,19,25)
• InChIKey: MXZLTZQLGLGCCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyrazin-2-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyrazin-2-yl)ethyl]-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-pyrazin-2-ylethyl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977143
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.20795555
• LogD (pH = 7.4): 0.20805967
• Log P: 0.20806101
• Molar Refractivity: 96.3679 cm^3
• Polarizability: 37.088516 Å^3
• Polar Surface Area: 118.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.12
• LOG S: -3.08
• Polar Surface Area: 118.04 Å^2
• Rotatable Bonds: 6