(2S)-2-[4-(4-fluoro-3-methoxyphenyl)-1H-1,2,3-triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 428842
• Molecular Formular: C18H16FN3O4
• Molecular Mass: 357.3357432
• Monoisotopic Mass: 357.11248423
• SMILES: n1(nnc(c1)c1cc(c(cc1)F)OC)[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: COc1cc(ccc1F)c1nnn(c1)[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H16FN3O4/c1-26-17-9-12(4-7-14(17)19)15-10-22(21-20-15)16(18(24)25)8-11-2-5-13(23)6-3-11/h2-7,9-10,16,23H,8H2,1H3,(H,24,25)/t16-/m0/s1
• InChIKey: BAMBFIQQOZDHQJ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[4-(4-fluoro-3-methoxyphenyl)-1H-1,2,3-triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[4-(4-fluoro-3-methoxyphenyl)-1,2,3-triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: (2S)-2-[4-(4-fluoro-3-methoxyphenyl)-1H-1,2,3-triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5350878
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4798015
• LogD (pH = 7.4): 0.06982893
• Log P: 3.437845
• Molar Refractivity: 101.9406 cm^3
• Polarizability: 35.660862 Å^3
• Polar Surface Area: 97.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.13
• LOG S: -2.65
• Polar Surface Area: 97.47 Å^2
• Rotatable Bonds: 6