N'-(2,4-dimethylphenyl)-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanediamide

• ChemBase ID: 427415
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)CC(=O)Nc1c(cc(cc1)C)C)C
• Canonical SMILES: O=C(NC(c1[nH]c2c(n1)cc(cc2)C)C)CC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C21H24N4O2/c1-12-5-7-16(14(3)9-12)23-20(27)11-19(26)22-15(4)21-24-17-8-6-13(2)10-18(17)25-21/h5-10,15H,11H2,1-4H3,(H,22,26)(H,23,27)(H,24,25)
• InChIKey: TUOVFPDIWMYHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2,4-dimethylphenyl)-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanediamide
• IUPAC Traditional name: N'-(2,4-dimethylphenyl)-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanediamide
• Synonyms: N-(2,4-dimethylphenyl)-N'-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.648321
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.4684591
• LogD (pH = 7.4): 3.7085907
• Log P: 3.7128441
• Molar Refractivity: 106.4516 cm^3
• Polarizability: 41.14518 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: 2.67
• LOG S: -4.14
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5