N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

• ChemBase ID: 496259
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: c1(nc2c(s1)CCCC2)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(c1nc2c(s1)CCCC2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H16N4O2S/c22-15(17-19-12-8-4-5-9-13(12)24-17)18-10-14-20-21-16(23-14)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,18,22)
• InChIKey: PKJAZCURNDYPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• IUPAC Traditional name: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• Synonyms: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3587675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3463578
• LogD (pH = 7.4): 2.3463547
• Log P: 2.346359
• Molar Refractivity: 101.682 cm^3
• Polarizability: 34.29317 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.44
• LOG S: -4.62
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 4