methyl (2S)-2-{[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]amino}-3-phenylpropanoate

• ChemBase ID: 316488
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(c2nc(N[C@H](C(=O)OC)Cc3ccccc3)nnc2)oc(cc1)C
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)Nc1nncc(n1)c1ccc(o1)C
• InChI: InChI=1S/C18H18N4O3/c1-12-8-9-16(25-12)15-11-19-22-18(21-15)20-14(17(23)24-2)10-13-6-4-3-5-7-13/h3-9,11,14H,10H2,1-2H3,(H,20,21,22)/t14-/m0/s1
• InChIKey: QHICPAXINWUWQB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]amino}-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-{[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]amino}-3-phenylpropanoate
• Synonyms: methyl N-[5-(5-methyl-2-furyl)-1,2,4-triazin-3-yl]-L-phenylalaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.483609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3633814
• LogD (pH = 7.4): 2.363381
• Log P: 2.3633814
• Molar Refractivity: 94.9968 cm^3
• Polarizability: 36.113228 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.52
• LOG S: -4.93
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6