2-butyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 408841
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: n1(c(nnc1)SCCNC(=O)c1cc2nc(oc2cc1)CCCC)C
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)NCCSc1nncn1C
• InChI: InChI=1S/C17H21N5O2S/c1-3-4-5-15-20-13-10-12(6-7-14(13)24-15)16(23)18-8-9-25-17-21-19-11-22(17)2/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,18,23)
• InChIKey: SJEMZVFYVIRQDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-butyl-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-butyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1060402
• LogD (pH = 7.4): 2.106175
• Log P: 2.1061766
• Molar Refractivity: 99.5599 cm^3
• Polarizability: 38.001198 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.92
• LOG S: -5.63
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6