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

• ChemBase ID: 548057
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: n1(c(=O)oc2c1cccc2)Cc1nnn(c1)Cc1nc(on1)C1CCCC1
• Canonical SMILES: O=c1oc2c(n1Cc1nnn(c1)Cc1noc(n1)C1CCCC1)cccc2
• InChI: InChI=1S/C18H18N6O3/c25-18-24(14-7-3-4-8-15(14)26-18)10-13-9-23(22-20-13)11-16-19-17(27-21-16)12-5-1-2-6-12/h3-4,7-9,12H,1-2,5-6,10-11H2
• InChIKey: AYXRMZWBSOVTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(5-cyclopentyl-1,2,4-oxadiazol-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-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-triazol-4-yl}methyl)-1,3-benzoxazol-2-one
• Synonyms: 3-({1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5726101
• LogD (pH = 7.4): 2.5726118
• Log P: 2.5726118
• Molar Refractivity: 106.5122 cm^3
• Polarizability: 35.638172 Å^3
• Polar Surface Area: 99.17 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: 1.55
• LOG S: -3.19
• Polar Surface Area: 104.77 Å^2
• Rotatable Bonds: 5