N'-(3,5-dimethylphenyl)-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]propanediamide

• ChemBase ID: 478146
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)CC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)CC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H24N4O3/c1-13-8-14(2)10-15(9-13)23-21(27)12-20(26)22-7-6-19-24-17-5-4-16(28-3)11-18(17)25-19/h4-5,8-11H,6-7,12H2,1-3H3,(H,22,26)(H,23,27)(H,24,25)
• InChIKey: RMHOZJRQJIJTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3,5-dimethylphenyl)-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]propanediamide
• IUPAC Traditional name: N'-(3,5-dimethylphenyl)-N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]propanediamide
• Synonyms: N-(3,5-dimethylphenyl)-N'-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.728436
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3488822
• LogD (pH = 7.4): 2.7025874
• Log P: 2.71
• Molar Refractivity: 108.0791 cm^3
• Polarizability: 41.893353 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.8
• LOG S: -4.37
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7