N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-acetamidobenzamide

• ChemBase ID: 619650
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1c2c([nH]c1CCNC(=O)c1cc(NC(=O)C)ccc1)ccc(c2C)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)NCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C20H22N4O2/c1-12-7-8-17-19(13(12)2)24-18(23-17)9-10-21-20(26)15-5-4-6-16(11-15)22-14(3)25/h4-8,11H,9-10H2,1-3H3,(H,21,26)(H,22,25)(H,23,24)
• InChIKey: IIZJRGWGTLZMOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-acetamidobenzamide
• IUPAC Traditional name: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-acetamidobenzamide
• Synonyms: 3-(acetylamino)-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.561876
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9870737
• LogD (pH = 7.4): 2.6120055
• Log P: 2.633026
• Molar Refractivity: 102.528 cm^3
• Polarizability: 39.15783 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.58
• LOG S: -3.96
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5