N-ethyl-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase ID: 660542
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)N(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)CSc1nc2c([nH]1)ccc(c2)C)CC
• InChI: InChI=1S/C18H23N5O2S/c1-4-6-16-21-15(22-25-16)10-23(5-2)17(24)11-26-18-19-13-8-7-12(3)9-14(13)20-18/h7-9H,4-6,10-11H2,1-3H3,(H,19,20)
• InChIKey: CAYIYMPKBDZSSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC Traditional name: N-ethyl-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• Synonyms: N-ethyl-2-[(5-methyl-1H-benzimidazol-2-yl)thio]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.663234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5962486
• LogD (pH = 7.4): 3.6469088
• Log P: 3.6478038
• Molar Refractivity: 103.2463 cm^3
• Polarizability: 40.038815 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -4.57
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 8