2-[3-(oxan-4-yl)-5-[(phenylformamido)methyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 576811
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: n1c(n(nc1C1CCOCC1)CC(=O)O)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCc1nc(nn1CC(=O)O)C1CCOCC1
• InChI: InChI=1S/C17H20N4O4/c22-15(23)11-21-14(10-18-17(24)13-4-2-1-3-5-13)19-16(20-21)12-6-8-25-9-7-12/h1-5,12H,6-11H2,(H,18,24)(H,22,23)
• InChIKey: RZXJIXJGLWASCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(oxan-4-yl)-5-[(phenylformamido)methyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(oxan-4-yl)-5-[(phenylformamido)methyl]-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [5-[(benzoylamino)methyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4502928
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1237866
• LogD (pH = 7.4): -2.513013
• Log P: 0.9215914
• Molar Refractivity: 101.5099 cm^3
• Polarizability: 33.899002 Å^3
• Polar Surface Area: 106.34 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: 0.4
• LOG S: -2.05
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 6