N'-(2,4-dimethylphenyl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanediamide

• ChemBase ID: 736570
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)CC(=O)Nc1c(cc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)CC(=O)N(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C21H24N4O2/c1-14-9-10-16(15(2)11-14)23-20(26)12-21(27)24(3)13-19-22-17-7-5-6-8-18(17)25(19)4/h5-11H,12-13H2,1-4H3,(H,23,26)
• InChIKey: DBYCDVDVOHPNNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2,4-dimethylphenyl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanediamide
• IUPAC Traditional name: N'-(2,4-dimethylphenyl)-N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]propanediamide
• Synonyms: N'-(2,4-dimethylphenyl)-N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.168313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.984692
• LogD (pH = 7.4): 3.0766895
• Log P: 3.0780108
• Molar Refractivity: 106.7099 cm^3
• Polarizability: 41.144028 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -3.68
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5