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

• ChemBase ID: 692575
• Molecular Formular: C18H13N5O4
• Molecular Mass: 363.32692
• Monoisotopic Mass: 363.09675392
• SMILES: n1(c(=O)oc2c1cccc2)Cc1nnn(c1)Cc1cc(on1)c1occc1
• Canonical SMILES: O=c1oc2c(n1Cc1nnn(c1)Cc1noc(c1)c1ccco1)cccc2
• InChI: InChI=1S/C18H13N5O4/c24-18-23(14-4-1-2-5-15(14)26-18)11-13-10-22(21-19-13)9-12-8-17(27-20-12)16-6-3-7-25-16/h1-8,10H,9,11H2
• InChIKey: RAEBIBMELFGWFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8465832
• LogD (pH = 7.4): 1.8465854
• Log P: 1.8465854
• Molar Refractivity: 103.6679 cm^3
• Polarizability: 35.895844 Å^3
• Polar Surface Area: 99.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.22
• LOG S: -2.89
• Polar Surface Area: 105.02 Å^2
• Rotatable Bonds: 5