2-cyclohexyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 501128
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: n1c(oc2c1ccc(C(=O)NCCSc1ncn[nH]1)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C18H21N5O2S/c24-16(19-8-9-26-18-20-11-21-23-18)13-6-7-14-15(10-13)25-17(22-14)12-4-2-1-3-5-12/h6-7,10-12H,1-5,8-9H2,(H,19,24)(H,20,21,23)
• InChIKey: CDSOHHUWFQLYLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.407512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0976899
• LogD (pH = 7.4): 2.8159375
• Log P: 3.1029158
• Molar Refractivity: 101.727 cm^3
• Polarizability: 39.18373 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.92
• LOG S: -4.4
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6