N-[2-(1H-1,3-benzodiazole-1-carbonyl)phenyl]-2-(thiophen-3-yl)acetamide

• ChemBase ID: 865940
• Molecular Formular: C20H15N3O2S
• Molecular Mass: 361.417
• Monoisotopic Mass: 361.08849774
• SMILES: n1(C(=O)c2c(NC(=O)Cc3cscc3)cccc2)cnc2c1cccc2
• Canonical SMILES: O=C(Nc1ccccc1C(=O)n1cnc2c1cccc2)Cc1cscc1
• InChI: InChI=1S/C20H15N3O2S/c24-19(11-14-9-10-26-12-14)22-16-6-2-1-5-15(16)20(25)23-13-21-17-7-3-4-8-18(17)23/h1-10,12-13H,11H2,(H,22,24)
• InChIKey: ICELXTJFYFXHRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazole-1-carbonyl)phenyl]-2-(thiophen-3-yl)acetamide
• IUPAC Traditional name: N-[2-(1,3-benzodiazole-1-carbonyl)phenyl]-2-(thiophen-3-yl)acetamide
• Synonyms: N-[2-(1H-benzimidazol-1-ylcarbonyl)phenyl]-2-(3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.387462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2859137
• LogD (pH = 7.4): 3.2859745
• Log P: 3.2859797
• Molar Refractivity: 101.6 cm^3
• Polarizability: 39.23254 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -4.18
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 4