2-cyclohexyl-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 442536
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n1c(n(nc1C)CCCNC(=O)c1cc2oc(nc2cc1)C1CCCCC1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNC(=O)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C21H27N5O2/c1-14-23-15(2)26(25-14)12-6-11-22-20(27)17-9-10-18-19(13-17)28-21(24-18)16-7-4-3-5-8-16/h9-10,13,16H,3-8,11-12H2,1-2H3,(H,22,27)
• InChIKey: FKZOTBQUBUPODZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclohexyl-N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclohexyl-N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9397156
• LogD (pH = 7.4): 2.940659
• Log P: 2.9406712
• Molar Refractivity: 118.4381 cm^3
• Polarizability: 41.47142 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -4.1
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6