(2S,3R)-3-hydroxy-2-{4-[4-methoxy-3-(prop-2-en-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}butanoic acid

• ChemBase ID: 660537
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: n1(nnc(c1)c1cc(c(cc1)OC)CC=C)[C@H](C(=O)O)[C@H](O)C
• Canonical SMILES: C=CCc1cc(ccc1OC)c1nnn(c1)[C@H](C(=O)O)[C@H](O)C
• InChI: InChI=1S/C16H19N3O4/c1-4-5-12-8-11(6-7-14(12)23-3)13-9-19(18-17-13)15(10(2)20)16(21)22/h4,6-10,15,20H,1,5H2,2-3H3,(H,21,22)/t10-,15+/m1/s1
• InChIKey: DTJXREDPAWSROL-BMIGLBTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-hydroxy-2-{4-[4-methoxy-3-(prop-2-en-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}butanoic acid
• IUPAC Traditional name: (2S,3R)-3-hydroxy-2-{4-[4-methoxy-3-(prop-2-en-1-yl)phenyl]-1,2,3-triazol-1-yl}butanoic acid
• Synonyms: (2S,3R)-2-[4-(3-allyl-4-methoxyphenyl)-1H-1,2,3-triazol-1-yl]-3-hydroxybutanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5369258
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4543837
• LogD (pH = 7.4): -0.95343596
• Log P: 2.4106178
• Molar Refractivity: 95.3741 cm^3
• Polarizability: 33.51171 Å^3
• Polar Surface Area: 97.47 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: 1.65
• LOG S: -2.53
• Polar Surface Area: 97.47 Å^2
• Rotatable Bonds: 7