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

• ChemBase ID: 664630
• Molecular Formular: C16H15N5O3S
• Molecular Mass: 357.387
• Monoisotopic Mass: 357.08956037
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(OCCO2)cc1)Cc1ncsc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cc1cscn1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H15N5O3S/c17-14(22)7-15-19-16(5-10-8-25-9-18-10)21(20-15)11-1-2-12-13(6-11)24-4-3-23-12/h1-2,6,8-9H,3-5,7H2,(H2,17,22)
• InChIKey: OOLLBFKTNDDJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.911192
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2668071
• LogD (pH = 7.4): 1.2671258
• Log P: 1.2671299
• Molar Refractivity: 91.3409 cm^3
• Polarizability: 34.92591 Å^3
• Polar Surface Area: 105.15 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: 0.19
• LOG S: -3.28
• Polar Surface Area: 105.15 Å^2
• Rotatable Bonds: 5