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

• ChemBase ID: 332564
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1c(n(nc1C)CCNC(=O)c1cc2oc(nc2cc1)C1CCCCC1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNC(=O)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C20H25N5O2/c1-13-22-14(2)25(24-13)11-10-21-19(26)16-8-9-17-18(12-16)27-20(23-17)15-6-4-3-5-7-15/h8-9,12,15H,3-7,10-11H2,1-2H3,(H,21,26)
• InChIKey: XRIBDYHRHXLMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.439545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8666816
• LogD (pH = 7.4): 2.8676038
• Log P: 2.8676157
• Molar Refractivity: 113.5727 cm^3
• Polarizability: 39.63163 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: -3.81
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5