methyl (2S)-2-({1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)-3-phenylpropanoate

• ChemBase ID: 408759
• Molecular Formular: C20H18F2N4O3
• Molecular Mass: 400.3787264
• Monoisotopic Mass: 400.1346969
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1nnn(c1)Cc1c(F)cccc1F)Cc1ccccc1
• InChI: InChI=1S/C20H18F2N4O3/c1-29-20(28)17(10-13-6-3-2-4-7-13)23-19(27)18-12-26(25-24-18)11-14-15(21)8-5-9-16(14)22/h2-9,12,17H,10-11H2,1H3,(H,23,27)/t17-/m0/s1
• InChIKey: BBPQETQAZICBGG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-({1-[(2,6-difluorophenyl)methyl]-1,2,3-triazol-4-yl}formamido)-3-phenylpropanoate
• Synonyms: methyl N-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-L-phenylalaninate

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.7665415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3392413
• LogD (pH = 7.4): 3.339225
• Log P: 3.3392417
• Molar Refractivity: 111.9335 cm^3
• Polarizability: 37.65746 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -5.36
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 7