2,3,5,6-tetramethyl-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]benzamide

• ChemBase ID: 710246
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C19H21N3O2/c1-10-7-11(2)13(4)17(12(10)3)18(23)20-9-14-5-6-15-16(8-14)22-19(24)21-15/h5-8H,9H2,1-4H3,(H,20,23)(H2,21,22,24)
• InChIKey: HPBBJONFZZHLGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetramethyl-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]benzamide
• IUPAC Traditional name: 2,3,5,6-tetramethyl-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]benzamide
• Synonyms: 2,3,5,6-tetramethyl-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7046
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.997884
• LogD (pH = 7.4): 3.9978824
• Log P: 3.9978843
• Molar Refractivity: 98.7473 cm^3
• Polarizability: 35.080963 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.08
• LOG S: -4.19
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 3