methyl (2S)-2-({1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)-2-phenylacetate

• ChemBase ID: 424645
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N[C@H](C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1nnn(c1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H20N4O4/c1-27-16-10-8-14(9-11-16)12-24-13-17(22-23-24)19(25)21-18(20(26)28-2)15-6-4-3-5-7-15/h3-11,13,18H,12H2,1-2H3,(H,21,25)/t18-/m0/s1
• InChIKey: MTQRBOUPERHQAG-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-({1-[(4-methoxyphenyl)methyl]-1,2,3-triazol-4-yl}formamido)-2-phenylacetate
• Synonyms: methyl (2S)-({[1-(4-methoxybenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}amino)(phenyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.747495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.607505
• LogD (pH = 7.4): 2.6074882
• Log P: 2.6075053
• Molar Refractivity: 113.2089 cm^3
• Polarizability: 38.888683 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.08
• LOG S: -4.96
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 6