N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-cyclohexylethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 559323
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCC1CCCCC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H24N6O2/c1-24(12-15-7-8-16-17(11-15)22-27-21-16)19(26)18-13-25(23-20-18)10-9-14-5-3-2-4-6-14/h7-8,11,13-14H,2-6,9-10,12H2,1H3
• InChIKey: ABYJSUARGJGRQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-cyclohexylethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-cyclohexylethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-cyclohexylethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2594666
• LogD (pH = 7.4): 3.259467
• Log P: 3.259467
• Molar Refractivity: 112.9306 cm^3
• Polarizability: 38.95579 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.38
• LOG S: -3.68
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 6