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

• ChemBase ID: 474855
• Molecular Formular: C19H15N5O3
• Molecular Mass: 361.3541
• Monoisotopic Mass: 361.11748937
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(OCCO2)cc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1nc(nn1c1ccc2c(c1)OCCO2)CC(=O)N
• InChI: InChI=1S/C19H15N5O3/c20-11-12-3-1-2-4-14(12)19-22-18(10-17(21)25)23-24(19)13-5-6-15-16(9-13)27-8-7-26-15/h1-6,9H,7-8,10H2,(H2,21,25)
• InChIKey: WWTSSKQBACSXDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546685
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.216534
• LogD (pH = 7.4): 2.2165396
• Log P: 2.2165399
• Molar Refractivity: 108.1651 cm^3
• Polarizability: 37.82781 Å^3
• Polar Surface Area: 116.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.58
• LOG S: -3.45
• Polar Surface Area: 116.05 Å^2
• Rotatable Bonds: 4