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

• ChemBase ID: 335302
• Molecular Formular: C16H20N6O2S
• Molecular Mass: 360.434
• Monoisotopic Mass: 360.13684491
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc2nc(oc2cc1)CCCC
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C16H20N6O2S/c1-3-4-5-14-18-12-10-11(6-7-13(12)24-14)15(23)17-8-9-25-16-19-20-21-22(16)2/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,23)
• InChIKey: LRUSNJKEWYTUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.491692
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3408866
• LogD (pH = 7.4): 2.340888
• Log P: 2.3408883
• Molar Refractivity: 108.9688 cm^3
• Polarizability: 37.152855 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 1
• Log P: 2.83
• LOG S: -5.15