N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase ID: 565174
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1nc2c([nH]1)ccc(c2)C
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C19H18N4O2/c1-11-6-7-14-16(8-11)22-17(21-14)10-20-18(24)9-15-12-4-2-3-5-13(12)19(25)23-15/h2-8,15H,9-10H2,1H3,(H,20,24)(H,21,22)(H,23,25)
• InChIKey: MERMIUWBLODHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC Traditional name: N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• Synonyms: N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.735582
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3130493
• LogD (pH = 7.4): 1.5826279
• Log P: 1.5876052
• Molar Refractivity: 93.6521 cm^3
• Polarizability: 36.669678 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.92
• LOG S: -2.42
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4