N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-propanamidobenzamide

• ChemBase ID: 659279
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)c1cc(NC(=O)CC)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NC(=O)CC)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C22H26N4O2/c1-4-21(27)23-17-8-6-7-16(14-17)22(28)26(5-2)12-11-20-24-18-10-9-15(3)13-19(18)25-20/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,23,27)(H,24,25)
• InChIKey: OJZMZIASNNZHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-propanamidobenzamide
• IUPAC Traditional name: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-propanamidobenzamide
• Synonyms: N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.068494
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9606166
• LogD (pH = 7.4): 3.3904586
• Log P: 3.4006243
• Molar Refractivity: 111.759 cm^3
• Polarizability: 42.92345 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.94
• LOG S: -4.47
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7