N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase ID: 830893
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: C1(=O)NC(CC(=O)N(Cc2cc3c(non3)cc2)C)c2c1cccc2
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C18H16N4O3/c1-22(10-11-6-7-14-16(8-11)21-25-20-14)17(23)9-15-12-4-2-3-5-13(12)18(24)19-15/h2-8,15H,9-10H2,1H3,(H,19,24)
• InChIKey: HKARIFLVVLYJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.245004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2884579
• LogD (pH = 7.4): 1.2884579
• Log P: 1.2884579
• Molar Refractivity: 91.3469 cm^3
• Polarizability: 35.08557 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.73
• LOG S: -2.82
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4