2-[5-(ethoxymethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 522277
• Molecular Formular: C11H17N3O4
• Molecular Mass: 255.27038
• Monoisotopic Mass: 255.12190604
• SMILES: n1c(nn(c1COCC)CC(=O)O)C1COCC1
• Canonical SMILES: CCOCc1nc(nn1CC(=O)O)C1COCC1
• InChI: InChI=1S/C11H17N3O4/c1-2-17-7-9-12-11(8-3-4-18-6-8)13-14(9)5-10(15)16/h8H,2-7H2,1H3,(H,15,16)
• InChIKey: XDZMSWBZRKIRDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(ethoxymethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [5-(ethoxymethyl)-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [5-(ethoxymethyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5756328
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8518958
• LogD (pH = 7.4): -3.321808
• Log P: 0.07002301
• Molar Refractivity: 74.4829 cm^3
• Polarizability: 24.064657 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.4
• LOG S: -0.33
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 6