N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 605342
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: c12c(c3nnc(cc3)OC)cccc2CC(O1)CNC(=O)Cn1ncnc1
• Canonical SMILES: COc1ccc(nn1)c1cccc2c1OC(C2)CNC(=O)Cn1cncn1
• InChI: InChI=1S/C18H18N6O3/c1-26-17-6-5-15(22-23-17)14-4-2-3-12-7-13(27-18(12)14)8-20-16(25)9-24-11-19-10-21-24/h2-6,10-11,13H,7-9H2,1H3,(H,20,25)
• InChIKey: DERNBPKBLAFOPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1,2,4-triazol-1-yl)acetamide
• Synonyms: N-{[7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368353
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.62522125
• LogD (pH = 7.4): 0.6254251
• Log P: 0.6254277
• Molar Refractivity: 109.7183 cm^3
• Polarizability: 37.91946 Å^3
• Polar Surface Area: 104.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.15
• LOG S: -3.54
• Polar Surface Area: 104.05 Å^2
• Rotatable Bonds: 5