N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 571560
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(noc(c1)CCC)C(=O)NC(c1nc2c([nH]1)cccc2)CCSC
• Canonical SMILES: CSCCC(c1nc2c([nH]1)cccc2)NC(=O)c1noc(c1)CCC
• InChI: InChI=1S/C18H22N4O2S/c1-3-6-12-11-16(22-24-12)18(23)21-15(9-10-25-2)17-19-13-7-4-5-8-14(13)20-17/h4-5,7-8,11,15H,3,6,9-10H2,1-2H3,(H,19,20)(H,21,23)
• InChIKey: ZVHXFQZYURHYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.357745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.160643
• LogD (pH = 7.4): 3.2671
• Log P: 3.2687006
• Molar Refractivity: 99.8105 cm^3
• Polarizability: 38.932323 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -4.37
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8