3-{[3-(furan-2-yl)-1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 522346
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: n1c(n(nc1c1occc1)CC(O)CC)Cn1c(=O)oc2c1cccc2
• Canonical SMILES: CCC(Cn1nc(nc1Cn1c(=O)oc2c1cccc2)c1ccco1)O
• InChI: InChI=1S/C18H18N4O4/c1-2-12(23)10-22-16(19-17(20-22)15-8-5-9-25-15)11-21-13-6-3-4-7-14(13)26-18(21)24/h3-9,12,23H,2,10-11H2,1H3
• InChIKey: NABBSUYMAUXRDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.723168
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.28282
• LogD (pH = 7.4): 2.2828305
• Log P: 2.2828307
• Molar Refractivity: 114.4343 cm^3
• Polarizability: 35.77395 Å^3
• Polar Surface Area: 93.62 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: 1.99
• LOG S: -3.48
• Polar Surface Area: 99.22 Å^2
• Rotatable Bonds: 6