3-({1-[2-(cyclohex-1-en-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}methyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 488651
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: n1(c(=O)oc2c1cccc2)Cc1nnn(c1)CCC1=CCCCC1
• Canonical SMILES: O=c1oc2c(n1Cc1nnn(c1)CCC1=CCCCC1)cccc2
• InChI: InChI=1S/C18H20N4O2/c23-18-22(16-8-4-5-9-17(16)24-18)13-15-12-21(20-19-15)11-10-14-6-2-1-3-7-14/h4-6,8-9,12H,1-3,7,10-11,13H2
• InChIKey: MVKOAHASNQZJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(cyclohex-1-en-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}methyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-({1-[2-(cyclohex-1-en-1-yl)ethyl]-1,2,3-triazol-4-yl}methyl)-1,3-benzoxazol-2-one
• Synonyms: 3-{[1-(2-cyclohex-1-en-1-ylethyl)-1H-1,2,3-triazol-4-yl]methyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.123939
• LogD (pH = 7.4): 3.1239407
• Log P: 3.1239407
• Molar Refractivity: 102.0039 cm^3
• Polarizability: 34.359493 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.28
• LOG S: -4.37
• Polar Surface Area: 65.85 Å^2
• Rotatable Bonds: 5