N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 330331
• Molecular Formular: C17H19N5O4
• Molecular Mass: 357.36386
• Monoisotopic Mass: 357.14370411
• SMILES: n1c(nncc1c1cc(c(c(c1)OC)OC)OC)NCc1onc(c1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)NCc1onc(c1)C
• InChI: InChI=1S/C17H19N5O4/c1-10-5-12(26-22-10)8-18-17-20-13(9-19-21-17)11-6-14(23-2)16(25-4)15(7-11)24-3/h5-7,9H,8H2,1-4H3,(H,18,20,21)
• InChIKey: XQMJPNHYZPJNTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• Synonyms: N-[(3-methyl-5-isoxazolyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.582264
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.9218806
• LogD (pH = 7.4): 0.9219528
• Log P: 0.92198133
• Molar Refractivity: 97.4028 cm^3
• Polarizability: 36.515724 Å^3
• Polar Surface Area: 104.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.14
• LOG S: -3.86
• Polar Surface Area: 104.42 Å^2
• Rotatable Bonds: 4