1-{[5-(1-benzofuran-2-yl)-1,2,4-triazin-3-yl]amino}-3-(3-methoxyphenoxy)propan-2-ol

• ChemBase ID: 506000
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: c1(oc2c(c1)cccc2)c1nc(nnc1)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNc1nncc(n1)c1cc2c(o1)cccc2)O
• InChI: InChI=1S/C21H20N4O4/c1-27-16-6-4-7-17(10-16)28-13-15(26)11-22-21-24-18(12-23-25-21)20-9-14-5-2-3-8-19(14)29-20/h2-10,12,15,26H,11,13H2,1H3,(H,22,24,25)
• InChIKey: HZAYUMGMRSKNDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(1-benzofuran-2-yl)-1,2,4-triazin-3-yl]amino}-3-(3-methoxyphenoxy)propan-2-ol
• IUPAC Traditional name: 1-{[5-(1-benzofuran-2-yl)-1,2,4-triazin-3-yl]amino}-3-(3-methoxyphenoxy)propan-2-ol
• Synonyms: 1-{[5-(1-benzofuran-2-yl)-1,2,4-triazin-3-yl]amino}-3-(3-methoxyphenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.51672
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.18977
• LogD (pH = 7.4): 2.18977
• Log P: 2.1897733
• Molar Refractivity: 109.1861 cm^3
• Polarizability: 43.07552 Å^3
• Polar Surface Area: 102.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.76
• LOG S: -4.6
• Polar Surface Area: 102.53 Å^2
• Rotatable Bonds: 7