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

• ChemBase ID: 571168
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: c1(c2n(nc(n2)CCOC)CC(=O)O)c(oc(c1)C)c1ccccc1
• Canonical SMILES: COCCc1nn(c(n1)c1cc(oc1c1ccccc1)C)CC(=O)O
• InChI: InChI=1S/C18H19N3O4/c1-12-10-14(17(25-12)13-6-4-3-5-7-13)18-19-15(8-9-24-2)20-21(18)11-16(22)23/h3-7,10H,8-9,11H2,1-2H3,(H,22,23)
• InChIKey: LTYCNOSGDQSXPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methoxyethyl)-5-(5-methyl-2-phenylfuran-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(2-methoxyethyl)-5-(5-methyl-2-phenylfuran-3-yl)-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [3-(2-methoxyethyl)-5-(5-methyl-2-phenyl-3-furyl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4955225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5489041
• LogD (pH = 7.4): -0.23044412
• Log P: 2.5934818
• Molar Refractivity: 113.7757 cm^3
• Polarizability: 36.444157 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.71
• LOG S: -3.61
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 7