2-[3-(furan-2-yl)-5-[2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 403875
• Molecular Formular: C18H16N4O5
• Molecular Mass: 368.34344
• Monoisotopic Mass: 368.11206963
• SMILES: c1(nc(n(n1)CC(=O)O)CCn1c(=O)oc2c1cc(cc2)C)c1occc1
• Canonical SMILES: OC(=O)Cn1nc(nc1CCn1c(=O)oc2c1cc(C)cc2)c1ccco1
• InChI: InChI=1S/C18H16N4O5/c1-11-4-5-13-12(9-11)21(18(25)27-13)7-6-15-19-17(14-3-2-8-26-14)20-22(15)10-16(23)24/h2-5,8-9H,6-7,10H2,1H3,(H,23,24)
• InChIKey: UIDIGRUEICHDRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(furan-2-yl)-5-[2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(furan-2-yl)-5-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,2,4-triazol-1-yl]acetic acid
• Synonyms: {3-(2-furyl)-5-[2-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7801795
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.56599635
• LogD (pH = 7.4): -1.0159371
• Log P: 2.2883563
• Molar Refractivity: 115.0244 cm^3
• Polarizability: 35.72431 Å^3
• Polar Surface Area: 110.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.0
• LOG S: -3.2
• Polar Surface Area: 116.29 Å^2
• Rotatable Bonds: 6