5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 550913
• Molecular Formular: C18H16N4O2S
• Molecular Mass: 352.41024
• Monoisotopic Mass: 352.09939677
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)NCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CNC(=O)c1noc(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C18H16N4O2S/c1-12-6-7-14(25-12)9-19-18(23)16-8-13(24-21-16)10-22-11-20-15-4-2-3-5-17(15)22/h2-8,11H,9-10H2,1H3,(H,19,23)
• InChIKey: HVNWQGXISZUBEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-[(5-methyl-2-thienyl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.200282
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9530191
• LogD (pH = 7.4): 3.2299464
• Log P: 3.2355816
• Molar Refractivity: 95.9592 cm^3
• Polarizability: 36.678562 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -5.53
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5