2-[(2-methylprop-2-en-1-yl)oxy]-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]benzamide

• ChemBase ID: 743781
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C19H19N3O3/c1-12(2)11-25-17-6-4-3-5-14(17)18(23)20-10-13-7-8-15-16(9-13)22-19(24)21-15/h3-9H,1,10-11H2,2H3,(H,20,23)(H2,21,22,24)
• InChIKey: GISRGRZLTADSPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]benzamide
• IUPAC Traditional name: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]benzamide
• Synonyms: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.687536
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7611387
• LogD (pH = 7.4): 2.7611365
• Log P: 2.7611387
• Molar Refractivity: 98.4904 cm^3
• Polarizability: 35.830196 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.12
• LOG S: -4.32
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 6