methyl 2-({1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)-3-hydroxypropanoate

• ChemBase ID: 527694
• Molecular Formular: C14H15FN4O4
• Molecular Mass: 322.2917032
• Monoisotopic Mass: 322.1077332
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NC(C(=O)OC)CO
• Canonical SMILES: OCC(C(=O)OC)NC(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C14H15FN4O4/c1-23-14(22)12(8-20)16-13(21)11-7-19(18-17-11)6-9-4-2-3-5-10(9)15/h2-5,7,12,20H,6,8H2,1H3,(H,16,21)
• InChIKey: SUWNWJBDUBYWHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)-3-hydroxypropanoate
• IUPAC Traditional name: methyl 2-({1-[(2-fluorophenyl)methyl]-1,2,3-triazol-4-yl}formamido)-3-hydroxypropanoate
• Synonyms: methyl N-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}serinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.746776
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4933031
• LogD (pH = 7.4): 0.4932861
• Log P: 0.49330342
• Molar Refractivity: 88.6418 cm^3
• Polarizability: 29.103603 Å^3
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.23
• LOG S: -2.66
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 7