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

• ChemBase ID: 658285
• Molecular Formular: C19H17ClN4O3
• Molecular Mass: 384.81628
• Monoisotopic Mass: 384.0989181
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H17ClN4O3/c1-27-19(26)17(14-5-3-2-4-6-14)21-18(25)16-12-24(23-22-16)11-13-7-9-15(20)10-8-13/h2-10,12,17H,11H2,1H3,(H,21,25)/t17-/m0/s1
• InChIKey: HOXKRNFKSFOZSZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.87
• LOG S: -5.9
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 111.5505 cm^3
• Polarizability: 38.254055 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.747495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.369221
• LogD (pH = 7.4): 3.369204
• Log P: 3.3692212