2-cyclohexyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 652313
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n1c(oc2c1ccc(C(=O)NCc1nnn[nH]1)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)NCc1nnn[nH]1
• InChI: InChI=1S/C16H18N6O2/c23-15(17-9-14-19-21-22-20-14)11-6-7-12-13(8-11)24-16(18-12)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,17,23)(H,19,20,21,22)
• InChIKey: PRGUTTAPEIVXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclohexyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclohexyl-N-(1H-tetrazol-5-ylmethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.113073
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.48278913
• LogD (pH = 7.4): 0.08128917
• Log P: 1.6841781
• Molar Refractivity: 88.5413 cm^3
• Polarizability: 33.43029 Å^3
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.54
• LOG S: -2.9
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 4